Literature DB >> 21754760

Cholest-5-ene.

Mohd Shaheen Khan, Othman Sulaiman, Rokiah Hashim, Madhukar Hemamalini, Hoong-Kun Fun.   

Abstract

The asymmetric unit of the title compound, C(27)H(46), contains two crytallographically independent cholest-5-ene mol-ecules (A and B). In each mol-ecule, the three six-membered rings are all in chair conformations, while the five-membered ring is in a twist conformation. The terminal isopropyl group of mol-ecule A has a (-)-gauche conformation, whereas that of mol-ecule B has a (+)-gauche conformation. No significant inter-molecular inter-actions are observed in the crystal structure.

Entities:  

Year:  2011        PMID: 21754760      PMCID: PMC3120455          DOI: 10.1107/S1600536811016783

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For details of steroidal heterocyclic derivatives, see: Kwon et al. (1995 ▶); Jindal et al. (2001 ▶); Hoyte et al. (2002 ▶). For reported melting-point details, see: Dauben & Takemura (1953 ▶). For a related structure, see: Coles et al. (2002 ▶). For ring conformations, see: Cremer & Pople (1975 ▶). For the stability of the temperature controller used in the data collection, see: Cosier & Glazer (1986 ▶).

Experimental

Crystal data

C27H46 M = 370.64 Monoclinic, a = 10.6938 (2) Å b = 19.4062 (3) Å c = 11.1763 (2) Å β = 93.663 (1)° V = 2314.64 (7) Å3 Z = 4 Mo Kα radiation μ = 0.06 mm−1 T = 100 K 0.43 × 0.35 × 0.22 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2009 ▶) T min = 0.975, T max = 0.987 49622 measured reflections 8594 independent reflections 7317 reflections with I > 2σ(I) R int = 0.046

Refinement

R[F 2 > 2σ(F 2)] = 0.054 wR(F 2) = 0.124 S = 1.05 8594 reflections 497 parameters 1 restraint H-atom parameters constrained Δρmax = 0.33 e Å−3 Δρmin = −0.23 e Å−3 Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009 ▶). Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811016783/rz2593sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536811016783/rz2593Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
C27H46F(000) = 832
Mr = 370.64Dx = 1.064 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 9842 reflections
a = 10.6938 (2) Åθ = 2.8–32.4°
b = 19.4062 (3) ŵ = 0.06 mm1
c = 11.1763 (2) ÅT = 100 K
β = 93.663 (1)°Block, colourless
V = 2314.64 (7) Å30.43 × 0.35 × 0.22 mm
Z = 4
Bruker SMART APEXII CCD area-detector diffractometer8594 independent reflections
Radiation source: fine-focus sealed tube7317 reflections with I > 2σ(I)
graphiteRint = 0.046
φ and ω scansθmax = 32.6°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2009)h = −15→16
Tmin = 0.975, Tmax = 0.987k = −29→28
49622 measured reflectionsl = −16→15
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.124H-atom parameters constrained
S = 1.05w = 1/[σ2(Fo2) + (0.0666P)2 + 0.2376P] where P = (Fo2 + 2Fc2)/3
8594 reflections(Δ/σ)max = 0.001
497 parametersΔρmax = 0.33 e Å3
1 restraintΔρmin = −0.23 e Å3
Experimental. The crystal was placed in the cold stream of an Oxford Cryosystems Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.
xyzUiso*/Ueq
C13A0.37488 (16)0.40754 (9)0.78901 (14)0.0156 (3)
C12A0.27174 (17)0.36278 (9)0.83954 (16)0.0188 (3)
H12A0.20000.35950.77930.023*
H12B0.24190.38510.91200.023*
C11A0.31885 (18)0.28969 (9)0.87192 (15)0.0189 (3)
H11A0.24760.26210.89810.023*
H11B0.38180.29290.94060.023*
C9A0.37803 (17)0.25134 (9)0.76830 (14)0.0160 (3)
H9AA0.30890.24400.70500.019*
C10A0.42859 (17)0.17816 (9)0.80370 (14)0.0161 (3)
C1A0.31619 (18)0.12919 (9)0.81767 (16)0.0193 (3)
H1AA0.27190.14380.88850.023*
H1AB0.25700.13410.74640.023*
C2A0.3517 (2)0.05301 (10)0.83210 (17)0.0233 (4)
H2AA0.40290.04650.90820.028*
H2AB0.27470.02500.83580.028*
C3A0.4255 (2)0.02846 (10)0.72775 (18)0.0265 (4)
H3AA0.4524−0.01990.74170.032*
H3AB0.37120.03000.65260.032*
C4A0.5399 (2)0.07375 (10)0.71500 (18)0.0247 (4)
H4AA0.59950.06680.78550.030*
H4AB0.58230.05950.64270.030*
C5A0.50649 (17)0.14922 (9)0.70493 (15)0.0186 (3)
C6A0.54370 (18)0.18658 (9)0.61387 (15)0.0199 (3)
H6AA0.58850.16360.55490.024*
C7A0.52013 (18)0.26199 (9)0.59759 (15)0.0194 (3)
H7AA0.45560.26880.53110.023*
H7AB0.59810.28460.57480.023*
C8A0.47629 (17)0.29661 (9)0.71085 (14)0.0164 (3)
H8AA0.55000.30260.76960.020*
C14A0.42058 (16)0.36728 (9)0.68059 (14)0.0158 (3)
H14A0.34440.35870.62600.019*
C15A0.50026 (18)0.41878 (9)0.61573 (16)0.0195 (3)
H15A0.50340.40670.52990.023*
H15B0.58680.42060.65280.023*
C16A0.43156 (18)0.48791 (9)0.63127 (15)0.0199 (3)
H16A0.38980.50280.55400.024*
H16B0.49190.52410.65920.024*
C17A0.33231 (17)0.47615 (9)0.72619 (15)0.0162 (3)
H17A0.25010.46700.68120.019*
C20A0.31612 (17)0.54145 (9)0.80253 (15)0.0180 (3)
H20A0.39940.55280.84350.022*
C22A0.27633 (19)0.60253 (9)0.72037 (16)0.0210 (4)
H22A0.33210.60390.65310.025*
H22B0.19010.59400.68590.025*
C23A0.2794 (2)0.67306 (9)0.78133 (17)0.0222 (4)
H23A0.20920.67610.83470.027*
H23B0.35860.67760.83170.027*
C24A0.2696 (2)0.73224 (9)0.69198 (16)0.0214 (4)
H24A0.19330.72530.63840.026*
H24B0.34250.73000.64180.026*
C25A0.26435 (19)0.80430 (10)0.74575 (17)0.0216 (4)
H25A0.19000.80590.79560.026*
C27A0.2446 (2)0.85875 (10)0.64785 (18)0.0258 (4)
H27A0.23810.90430.68480.039*
H27B0.16730.84870.59920.039*
H27C0.31580.85820.59680.039*
C26A0.3789 (3)0.82162 (12)0.8271 (2)0.0439 (6)
H26A0.38550.78910.89440.066*
H26B0.37110.86860.85790.066*
H26C0.45410.81830.78180.066*
C21A0.2224 (2)0.53188 (10)0.89955 (17)0.0247 (4)
H21A0.21010.57600.94000.037*
H21B0.25520.49780.95820.037*
H21C0.14220.51580.86250.037*
C19A0.48099 (17)0.42163 (9)0.88552 (15)0.0189 (3)
H19A0.52050.37800.91080.028*
H19B0.44640.44400.95470.028*
H19C0.54360.45180.85250.028*
C18A0.51117 (19)0.18030 (10)0.92217 (16)0.0225 (4)
H18A0.55180.13550.93580.034*
H18B0.45890.19070.98870.034*
H18C0.57530.21610.91710.034*
C13B0.19713 (17)0.15525 (9)0.27013 (14)0.0162 (3)
C12B0.13964 (19)0.19277 (9)0.15798 (15)0.0210 (4)
H12C0.17430.17300.08550.025*
H12D0.04780.18550.15180.025*
C11B0.1675 (2)0.27040 (10)0.16367 (16)0.0221 (4)
H11C0.12660.29280.09180.026*
H11D0.25900.27740.16130.026*
C9B0.12240 (17)0.30577 (9)0.27648 (14)0.0167 (3)
H9BA0.02910.30100.27180.020*
C10B0.15000 (17)0.38455 (9)0.28127 (15)0.0181 (3)
C1B0.0650 (2)0.42059 (10)0.18217 (16)0.0234 (4)
H1BA0.09610.40900.10310.028*
H1BB−0.02090.40170.18420.028*
C2B0.0583 (2)0.49911 (11)0.19319 (18)0.0287 (4)
H2BA0.14190.51920.18230.034*
H2BB−0.00110.51760.12950.034*
C3B0.0153 (2)0.51952 (10)0.31560 (17)0.0260 (4)
H3BA−0.06940.50070.32600.031*
H3BB0.01120.57030.32190.031*
C4B0.10817 (19)0.49093 (10)0.41310 (17)0.0224 (4)
H4BA0.19150.51200.40510.027*
H4BB0.07990.50320.49300.027*
C5B0.11862 (17)0.41337 (9)0.40335 (16)0.0186 (3)
C6B0.09770 (17)0.37372 (9)0.49722 (15)0.0193 (3)
H6BA0.07670.39600.56890.023*
C7B0.10474 (18)0.29677 (9)0.49828 (15)0.0188 (3)
H7BA0.01880.27770.49700.023*
H7BB0.15030.28150.57360.023*
C8B0.17069 (17)0.26817 (9)0.39177 (15)0.0166 (3)
H8BA0.26300.27570.40520.020*
C14B0.14447 (16)0.19129 (9)0.37893 (14)0.0158 (3)
H14B0.05130.18690.36740.019*
C15B0.18369 (19)0.14450 (9)0.48515 (16)0.0207 (3)
H15C0.12450.14860.54940.025*
H15D0.26910.15600.51860.025*
C16B0.17979 (19)0.07137 (9)0.43025 (15)0.0211 (4)
H16C0.11400.04330.46540.025*
H16D0.26150.04800.44590.025*
C17B0.15011 (17)0.08067 (9)0.29291 (15)0.0165 (3)
H17B0.05680.08180.27980.020*
C20B0.19557 (18)0.01912 (9)0.22096 (16)0.0193 (3)
H20B0.28800.01450.23880.023*
C22B0.13311 (19)−0.04703 (10)0.26282 (16)0.0211 (3)
H22C0.1581−0.05390.34880.025*
H22D0.0412−0.04010.25600.025*
C23B0.16278 (19)−0.11291 (10)0.19590 (17)0.0224 (4)
H23C0.2543−0.11570.18800.027*
H23D0.1213−0.11110.11420.027*
C24B0.1194 (2)−0.17724 (10)0.25980 (18)0.0244 (4)
H24C0.0269−0.17620.25940.029*
H24D0.1525−0.17520.34450.029*
C25B0.1584 (2)−0.24600 (11)0.2072 (2)0.0298 (4)
H25B0.2517−0.24560.20440.036*
C26B0.1032 (3)−0.25629 (15)0.0798 (2)0.0513 (7)
H26D0.1277−0.30160.05060.077*
H26E0.1346−0.22030.02790.077*
H26F0.0116−0.25350.07870.077*
C27B0.1243 (3)−0.30568 (13)0.2862 (3)0.0440 (6)
H27D0.1571−0.34860.25440.066*
H27E0.0329−0.30880.28760.066*
H27F0.1608−0.29820.36790.066*
C21B0.1720 (2)0.02906 (10)0.08577 (17)0.0279 (4)
H21D0.1958−0.01290.04410.042*
H21E0.22210.06790.05960.042*
H21F0.08290.03860.06690.042*
C19B0.34079 (18)0.15689 (10)0.27321 (18)0.0236 (4)
H19D0.36960.20480.27520.035*
H19E0.36910.13410.20150.035*
H19F0.37540.13280.34490.035*
C18B0.28927 (19)0.40012 (11)0.2626 (2)0.0274 (4)
H18D0.30600.44910.27760.041*
H18E0.30740.38880.18000.041*
H18F0.34270.37230.31830.041*
U11U22U33U12U13U23
C13A0.0178 (8)0.0130 (7)0.0160 (7)0.0006 (6)0.0018 (6)0.0005 (5)
C12A0.0206 (8)0.0152 (8)0.0213 (8)0.0003 (7)0.0057 (6)−0.0003 (6)
C11A0.0247 (9)0.0128 (8)0.0201 (7)0.0001 (7)0.0085 (6)0.0013 (6)
C9A0.0184 (8)0.0143 (7)0.0155 (7)0.0005 (6)0.0031 (6)0.0017 (6)
C10A0.0199 (8)0.0147 (8)0.0138 (7)0.0010 (6)0.0015 (6)0.0009 (6)
C1A0.0242 (9)0.0152 (8)0.0189 (7)0.0007 (7)0.0038 (6)0.0030 (6)
C2A0.0303 (10)0.0169 (8)0.0231 (8)−0.0021 (7)0.0052 (7)0.0026 (6)
C3A0.0354 (11)0.0142 (8)0.0305 (9)0.0001 (8)0.0068 (8)−0.0016 (7)
C4A0.0319 (10)0.0171 (9)0.0261 (9)0.0050 (8)0.0087 (7)0.0003 (7)
C5A0.0208 (8)0.0152 (8)0.0197 (7)0.0021 (7)0.0020 (6)−0.0006 (6)
C6A0.0234 (9)0.0171 (8)0.0197 (8)0.0013 (7)0.0066 (6)−0.0020 (6)
C7A0.0247 (9)0.0151 (8)0.0192 (7)0.0017 (7)0.0062 (6)0.0006 (6)
C8A0.0182 (8)0.0163 (7)0.0151 (7)−0.0005 (6)0.0037 (6)0.0008 (6)
C14A0.0184 (8)0.0134 (7)0.0155 (7)0.0003 (6)0.0023 (6)0.0016 (5)
C15A0.0243 (9)0.0152 (8)0.0195 (7)−0.0006 (7)0.0059 (6)0.0021 (6)
C16A0.0254 (9)0.0152 (8)0.0193 (7)−0.0008 (7)0.0040 (6)0.0024 (6)
C17A0.0183 (8)0.0135 (7)0.0167 (7)0.0001 (6)0.0007 (6)0.0006 (5)
C20A0.0207 (8)0.0141 (8)0.0192 (7)−0.0002 (7)0.0018 (6)−0.0003 (6)
C22A0.0261 (10)0.0154 (8)0.0212 (8)0.0006 (7)0.0000 (7)0.0001 (6)
C23A0.0302 (10)0.0139 (8)0.0225 (8)0.0017 (7)0.0016 (7)−0.0004 (6)
C24A0.0278 (9)0.0146 (8)0.0217 (8)0.0028 (7)0.0002 (7)−0.0007 (6)
C25A0.0259 (9)0.0146 (8)0.0239 (8)−0.0003 (7)0.0003 (7)0.0015 (6)
C27A0.0295 (10)0.0182 (9)0.0293 (9)0.0025 (8)−0.0006 (8)0.0031 (7)
C26A0.0553 (16)0.0225 (10)0.0501 (14)−0.0084 (11)−0.0270 (12)0.0039 (10)
C21A0.0315 (10)0.0167 (9)0.0270 (9)0.0017 (8)0.0094 (8)−0.0016 (7)
C19A0.0210 (8)0.0166 (8)0.0189 (7)0.0015 (7)0.0007 (6)0.0000 (6)
C18A0.0287 (9)0.0204 (9)0.0177 (7)0.0022 (7)−0.0032 (7)0.0011 (6)
C13B0.0197 (8)0.0128 (7)0.0164 (7)0.0003 (6)0.0027 (6)0.0008 (6)
C12B0.0319 (10)0.0163 (8)0.0149 (7)0.0013 (8)0.0017 (6)−0.0010 (6)
C11B0.0331 (10)0.0165 (8)0.0171 (7)0.0026 (7)0.0059 (7)0.0008 (6)
C9B0.0197 (8)0.0150 (8)0.0154 (7)−0.0003 (6)0.0015 (6)−0.0001 (6)
C10B0.0212 (8)0.0134 (7)0.0201 (7)0.0002 (7)0.0047 (6)−0.0001 (6)
C1B0.0343 (10)0.0174 (8)0.0185 (8)0.0012 (8)0.0014 (7)0.0012 (6)
C2B0.0439 (12)0.0183 (9)0.0243 (9)0.0014 (9)0.0054 (8)0.0048 (7)
C3B0.0340 (11)0.0180 (9)0.0261 (9)0.0024 (8)0.0036 (8)0.0013 (7)
C4B0.0267 (9)0.0164 (8)0.0239 (8)−0.0003 (7)0.0018 (7)−0.0031 (6)
C5B0.0167 (8)0.0167 (8)0.0221 (8)−0.0006 (7)−0.0005 (6)−0.0027 (6)
C6B0.0207 (8)0.0192 (9)0.0176 (7)−0.0005 (7)−0.0013 (6)−0.0036 (6)
C7B0.0234 (9)0.0180 (8)0.0151 (7)0.0014 (7)0.0018 (6)0.0002 (6)
C8B0.0177 (8)0.0148 (8)0.0170 (7)0.0014 (6)0.0002 (6)−0.0008 (6)
C14B0.0173 (8)0.0156 (8)0.0146 (7)−0.0006 (6)0.0009 (6)0.0014 (6)
C15B0.0282 (9)0.0163 (8)0.0174 (7)0.0014 (7)−0.0009 (6)0.0013 (6)
C16B0.0289 (9)0.0167 (8)0.0174 (7)−0.0002 (7)0.0004 (7)0.0017 (6)
C17B0.0176 (8)0.0147 (7)0.0175 (7)0.0000 (6)0.0026 (6)0.0001 (6)
C20B0.0228 (9)0.0147 (8)0.0209 (8)−0.0004 (7)0.0045 (7)−0.0006 (6)
C22B0.0248 (9)0.0168 (8)0.0221 (8)−0.0008 (7)0.0052 (7)−0.0012 (6)
C23B0.0253 (9)0.0169 (8)0.0255 (8)−0.0019 (7)0.0057 (7)−0.0036 (7)
C24B0.0301 (10)0.0163 (8)0.0275 (9)−0.0010 (8)0.0071 (8)−0.0033 (7)
C25B0.0273 (10)0.0216 (10)0.0411 (11)−0.0025 (8)0.0072 (9)−0.0068 (8)
C26B0.074 (2)0.0364 (14)0.0431 (13)−0.0008 (14)−0.0009 (13)−0.0185 (11)
C27B0.0476 (15)0.0199 (11)0.0666 (17)−0.0006 (11)0.0206 (13)0.0001 (11)
C21B0.0455 (12)0.0188 (9)0.0205 (8)−0.0020 (9)0.0100 (8)−0.0003 (7)
C19B0.0233 (9)0.0170 (8)0.0312 (9)−0.0001 (7)0.0075 (7)−0.0013 (7)
C18B0.0265 (10)0.0198 (9)0.0372 (10)−0.0044 (8)0.0117 (8)−0.0027 (8)
C13A—C19A1.539 (2)C13B—C19B1.535 (3)
C13A—C12A1.539 (2)C13B—C14B1.540 (2)
C13A—C14A1.547 (2)C13B—C12B1.543 (2)
C13A—C17A1.560 (2)C13B—C17B1.558 (2)
C12A—C11A1.541 (2)C12B—C11B1.536 (3)
C12A—H12A0.9900C12B—H12C0.9900
C12A—H12B0.9900C12B—H12D0.9900
C11A—C9A1.546 (2)C11B—C9B1.540 (2)
C11A—H11A0.9900C11B—H11C0.9900
C11A—H11B0.9900C11B—H11D0.9900
C9A—C8A1.541 (2)C9B—C8B1.541 (2)
C9A—C10A1.561 (2)C9B—C10B1.557 (2)
C9A—H9AA1.0000C9B—H9BA1.0000
C10A—C5A1.532 (2)C10B—C5B1.531 (2)
C10A—C18A1.544 (2)C10B—C18B1.547 (3)
C10A—C1A1.548 (3)C10B—C1B1.554 (3)
C1A—C2A1.532 (3)C1B—C2B1.531 (3)
C1A—H1AA0.9900C1B—H1BA0.9900
C1A—H1AB0.9900C1B—H1BB0.9900
C2A—C3A1.526 (3)C2B—C3B1.523 (3)
C2A—H2AA0.9900C2B—H2BA0.9900
C2A—H2AB0.9900C2B—H2BB0.9900
C3A—C4A1.521 (3)C3B—C4B1.531 (3)
C3A—H3AA0.9900C3B—H3BA0.9900
C3A—H3AB0.9900C3B—H3BB0.9900
C4A—C5A1.510 (3)C4B—C5B1.514 (3)
C4A—H4AA0.9900C4B—H4BA0.9900
C4A—H4AB0.9900C4B—H4BB0.9900
C5A—C6A1.331 (2)C5B—C6B1.331 (3)
C6A—C7A1.494 (3)C6B—C7B1.495 (3)
C6A—H6AA0.9500C6B—H6BA0.9500
C7A—C8A1.533 (2)C7B—C8B1.526 (2)
C7A—H7AA0.9900C7B—H7BA0.9900
C7A—H7AB0.9900C7B—H7BB0.9900
C8A—C14A1.525 (2)C8B—C14B1.523 (2)
C8A—H8AA1.0000C8B—H8BA1.0000
C14A—C15A1.526 (2)C14B—C15B1.532 (2)
C14A—H14A1.0000C14B—H14B1.0000
C15A—C16A1.545 (3)C15B—C16B1.546 (3)
C15A—H15A0.9900C15B—H15C0.9900
C15A—H15B0.9900C15B—H15D0.9900
C16A—C17A1.565 (3)C16B—C17B1.558 (2)
C16A—H16A0.9900C16B—H16C0.9900
C16A—H16B0.9900C16B—H16D0.9900
C17A—C20A1.544 (2)C17B—C20B1.536 (2)
C17A—H17A1.0000C17B—H17B1.0000
C20A—C21A1.534 (3)C20B—C21B1.528 (3)
C20A—C22A1.542 (3)C20B—C22B1.534 (3)
C20A—H20A1.0000C20B—H20B1.0000
C22A—C23A1.528 (3)C22B—C23B1.525 (3)
C22A—H22A0.9900C22B—H22C0.9900
C22A—H22B0.9900C22B—H22D0.9900
C23A—C24A1.521 (3)C23B—C24B1.525 (3)
C23A—H23A0.9900C23B—H23C0.9900
C23A—H23B0.9900C23B—H23D0.9900
C24A—C25A1.525 (3)C24B—C25B1.527 (3)
C24A—H24A0.9900C24B—H24C0.9900
C24A—H24B0.9900C24B—H24D0.9900
C25A—C26A1.516 (3)C25B—C27B1.515 (3)
C25A—C27A1.526 (3)C25B—C26B1.519 (3)
C25A—H25A1.0000C25B—H25B1.0000
C27A—H27A0.9800C26B—H26D0.9800
C27A—H27B0.9800C26B—H26E0.9800
C27A—H27C0.9800C26B—H26F0.9800
C26A—H26A0.9800C27B—H27D0.9800
C26A—H26B0.9800C27B—H27E0.9800
C26A—H26C0.9800C27B—H27F0.9800
C21A—H21A0.9800C21B—H21D0.9800
C21A—H21B0.9800C21B—H21E0.9800
C21A—H21C0.9800C21B—H21F0.9800
C19A—H19A0.9800C19B—H19D0.9800
C19A—H19B0.9800C19B—H19E0.9800
C19A—H19C0.9800C19B—H19F0.9800
C18A—H18A0.9800C18B—H18D0.9800
C18A—H18B0.9800C18B—H18E0.9800
C18A—H18C0.9800C18B—H18F0.9800
C19A—C13A—C12A110.89 (14)C19B—C13B—C14B112.88 (14)
C19A—C13A—C14A112.52 (14)C19B—C13B—C12B110.78 (15)
C12A—C13A—C14A105.78 (14)C14B—C13B—C12B106.28 (14)
C19A—C13A—C17A110.17 (14)C19B—C13B—C17B110.39 (14)
C12A—C13A—C17A116.84 (14)C14B—C13B—C17B98.90 (13)
C14A—C13A—C17A100.15 (13)C12B—C13B—C17B117.06 (14)
C13A—C12A—C11A111.99 (15)C11B—C12B—C13B111.28 (15)
C13A—C12A—H12A109.2C11B—C12B—H12C109.4
C11A—C12A—H12A109.2C13B—C12B—H12C109.4
C13A—C12A—H12B109.2C11B—C12B—H12D109.4
C11A—C12A—H12B109.2C13B—C12B—H12D109.4
H12A—C12A—H12B107.9H12C—C12B—H12D108.0
C12A—C11A—C9A114.25 (14)C12B—C11B—C9B113.63 (15)
C12A—C11A—H11A108.7C12B—C11B—H11C108.8
C9A—C11A—H11A108.7C9B—C11B—H11C108.8
C12A—C11A—H11B108.7C12B—C11B—H11D108.8
C9A—C11A—H11B108.7C9B—C11B—H11D108.8
H11A—C11A—H11B107.6H11C—C11B—H11D107.7
C8A—C9A—C11A111.12 (14)C11B—C9B—C8B111.58 (14)
C8A—C9A—C10A112.95 (14)C11B—C9B—C10B113.40 (14)
C11A—C9A—C10A113.56 (13)C8B—C9B—C10B112.55 (14)
C8A—C9A—H9AA106.2C11B—C9B—H9BA106.2
C11A—C9A—H9AA106.2C8B—C9B—H9BA106.2
C10A—C9A—H9AA106.2C10B—C9B—H9BA106.2
C5A—C10A—C18A108.67 (15)C5B—C10B—C18B108.45 (15)
C5A—C10A—C1A108.01 (14)C5B—C10B—C1B108.60 (15)
C18A—C10A—C1A109.59 (14)C18B—C10B—C1B109.91 (16)
C5A—C10A—C9A110.26 (13)C5B—C10B—C9B109.71 (14)
C18A—C10A—C9A111.26 (14)C18B—C10B—C9B111.67 (15)
C1A—C10A—C9A108.99 (14)C1B—C10B—C9B108.45 (14)
C2A—C1A—C10A114.46 (15)C2B—C1B—C10B114.78 (16)
C2A—C1A—H1AA108.6C2B—C1B—H1BA108.6
C10A—C1A—H1AA108.6C10B—C1B—H1BA108.6
C2A—C1A—H1AB108.6C2B—C1B—H1BB108.6
C10A—C1A—H1AB108.6C10B—C1B—H1BB108.6
H1AA—C1A—H1AB107.6H1BA—C1B—H1BB107.5
C3A—C2A—C1A110.96 (15)C3B—C2B—C1B110.46 (16)
C3A—C2A—H2AA109.4C3B—C2B—H2BA109.6
C1A—C2A—H2AA109.4C1B—C2B—H2BA109.6
C3A—C2A—H2AB109.4C3B—C2B—H2BB109.6
C1A—C2A—H2AB109.4C1B—C2B—H2BB109.6
H2AA—C2A—H2AB108.0H2BA—C2B—H2BB108.1
C4A—C3A—C2A110.48 (16)C2B—C3B—C4B109.01 (17)
C4A—C3A—H3AA109.6C2B—C3B—H3BA109.9
C2A—C3A—H3AA109.6C4B—C3B—H3BA109.9
C4A—C3A—H3AB109.6C2B—C3B—H3BB109.9
C2A—C3A—H3AB109.6C4B—C3B—H3BB109.9
H3AA—C3A—H3AB108.1H3BA—C3B—H3BB108.3
C5A—C4A—C3A112.29 (17)C5B—C4B—C3B110.89 (16)
C5A—C4A—H4AA109.1C5B—C4B—H4BA109.5
C3A—C4A—H4AA109.1C3B—C4B—H4BA109.5
C5A—C4A—H4AB109.1C5B—C4B—H4BB109.5
C3A—C4A—H4AB109.1C3B—C4B—H4BB109.5
H4AA—C4A—H4AB107.9H4BA—C4B—H4BB108.0
C6A—C5A—C4A120.28 (17)C6B—C5B—C4B120.07 (17)
C6A—C5A—C10A123.66 (16)C6B—C5B—C10B123.25 (16)
C4A—C5A—C10A116.05 (15)C4B—C5B—C10B116.66 (15)
C5A—C6A—C7A124.77 (16)C5B—C6B—C7B124.93 (17)
C5A—C6A—H6AA117.6C5B—C6B—H6BA117.5
C7A—C6A—H6AA117.6C7B—C6B—H6BA117.5
C6A—C7A—C8A112.76 (14)C6B—C7B—C8B112.48 (15)
C6A—C7A—H7AA109.0C6B—C7B—H7BA109.1
C8A—C7A—H7AA109.0C8B—C7B—H7BA109.1
C6A—C7A—H7AB109.0C6B—C7B—H7BB109.1
C8A—C7A—H7AB109.0C8B—C7B—H7BB109.1
H7AA—C7A—H7AB107.8H7BA—C7B—H7BB107.8
C14A—C8A—C7A110.30 (14)C14B—C8B—C7B109.77 (14)
C14A—C8A—C9A109.76 (14)C14B—C8B—C9B109.59 (13)
C7A—C8A—C9A110.29 (14)C7B—C8B—C9B109.46 (14)
C14A—C8A—H8AA108.8C14B—C8B—H8BA109.3
C7A—C8A—H8AA108.8C7B—C8B—H8BA109.3
C9A—C8A—H8AA108.8C9B—C8B—H8BA109.3
C8A—C14A—C15A118.18 (15)C8B—C14B—C15B117.91 (14)
C8A—C14A—C13A114.77 (13)C8B—C14B—C13B116.41 (14)
C15A—C14A—C13A104.79 (14)C15B—C14B—C13B104.30 (14)
C8A—C14A—H14A106.1C8B—C14B—H14B105.7
C15A—C14A—H14A106.1C15B—C14B—H14B105.7
C13A—C14A—H14A106.1C13B—C14B—H14B105.7
C14A—C15A—C16A103.38 (14)C14B—C15B—C16B103.74 (14)
C14A—C15A—H15A111.1C14B—C15B—H15C111.0
C16A—C15A—H15A111.1C16B—C15B—H15C111.0
C14A—C15A—H15B111.1C14B—C15B—H15D111.0
C16A—C15A—H15B111.1C16B—C15B—H15D111.0
H15A—C15A—H15B109.1H15C—C15B—H15D109.0
C15A—C16A—C17A107.32 (14)C15B—C16B—C17B106.46 (14)
C15A—C16A—H16A110.3C15B—C16B—H16C110.4
C17A—C16A—H16A110.3C17B—C16B—H16C110.4
C15A—C16A—H16B110.3C15B—C16B—H16D110.4
C17A—C16A—H16B110.3C17B—C16B—H16D110.4
H16A—C16A—H16B108.5H16C—C16B—H16D108.6
C20A—C17A—C13A119.47 (13)C20B—C17B—C16B111.98 (14)
C20A—C17A—C16A111.09 (14)C20B—C17B—C13B121.36 (14)
C13A—C17A—C16A103.80 (14)C16B—C17B—C13B102.77 (13)
C20A—C17A—H17A107.3C20B—C17B—H17B106.6
C13A—C17A—H17A107.3C16B—C17B—H17B106.6
C16A—C17A—H17A107.3C13B—C17B—H17B106.6
C21A—C20A—C22A110.25 (16)C21B—C20B—C22B111.07 (16)
C21A—C20A—C17A113.12 (15)C21B—C20B—C17B112.43 (15)
C22A—C20A—C17A109.77 (14)C22B—C20B—C17B109.43 (14)
C21A—C20A—H20A107.8C21B—C20B—H20B107.9
C22A—C20A—H20A107.8C22B—C20B—H20B107.9
C17A—C20A—H20A107.8C17B—C20B—H20B107.9
C23A—C22A—C20A115.18 (15)C23B—C22B—C20B116.35 (15)
C23A—C22A—H22A108.5C23B—C22B—H22C108.2
C20A—C22A—H22A108.5C20B—C22B—H22C108.2
C23A—C22A—H22B108.5C23B—C22B—H22D108.2
C20A—C22A—H22B108.5C20B—C22B—H22D108.2
H22A—C22A—H22B107.5H22C—C22B—H22D107.4
C24A—C23A—C22A112.64 (15)C22B—C23B—C24B112.19 (15)
C24A—C23A—H23A109.1C22B—C23B—H23C109.2
C22A—C23A—H23A109.1C24B—C23B—H23C109.2
C24A—C23A—H23B109.1C22B—C23B—H23D109.2
C22A—C23A—H23B109.1C24B—C23B—H23D109.2
H23A—C23A—H23B107.8H23C—C23B—H23D107.9
C23A—C24A—C25A115.89 (15)C23B—C24B—C25B115.87 (16)
C23A—C24A—H24A108.3C23B—C24B—H24C108.3
C25A—C24A—H24A108.3C25B—C24B—H24C108.3
C23A—C24A—H24B108.3C23B—C24B—H24D108.3
C25A—C24A—H24B108.3C25B—C24B—H24D108.3
H24A—C24A—H24B107.4H24C—C24B—H24D107.4
C26A—C25A—C24A113.04 (18)C27B—C25B—C26B110.6 (2)
C26A—C25A—C27A110.26 (17)C27B—C25B—C24B111.18 (19)
C24A—C25A—C27A111.07 (15)C26B—C25B—C24B112.1 (2)
C26A—C25A—H25A107.4C27B—C25B—H25B107.6
C24A—C25A—H25A107.4C26B—C25B—H25B107.6
C27A—C25A—H25A107.4C24B—C25B—H25B107.6
C25A—C27A—H27A109.5C25B—C26B—H26D109.5
C25A—C27A—H27B109.5C25B—C26B—H26E109.5
H27A—C27A—H27B109.5H26D—C26B—H26E109.5
C25A—C27A—H27C109.5C25B—C26B—H26F109.5
H27A—C27A—H27C109.5H26D—C26B—H26F109.5
H27B—C27A—H27C109.5H26E—C26B—H26F109.5
C25A—C26A—H26A109.5C25B—C27B—H27D109.5
C25A—C26A—H26B109.5C25B—C27B—H27E109.5
H26A—C26A—H26B109.5H27D—C27B—H27E109.5
C25A—C26A—H26C109.5C25B—C27B—H27F109.5
H26A—C26A—H26C109.5H27D—C27B—H27F109.5
H26B—C26A—H26C109.5H27E—C27B—H27F109.5
C20A—C21A—H21A109.5C20B—C21B—H21D109.5
C20A—C21A—H21B109.5C20B—C21B—H21E109.5
H21A—C21A—H21B109.5H21D—C21B—H21E109.5
C20A—C21A—H21C109.5C20B—C21B—H21F109.5
H21A—C21A—H21C109.5H21D—C21B—H21F109.5
H21B—C21A—H21C109.5H21E—C21B—H21F109.5
C13A—C19A—H19A109.5C13B—C19B—H19D109.5
C13A—C19A—H19B109.5C13B—C19B—H19E109.5
H19A—C19A—H19B109.5H19D—C19B—H19E109.5
C13A—C19A—H19C109.5C13B—C19B—H19F109.5
H19A—C19A—H19C109.5H19D—C19B—H19F109.5
H19B—C19A—H19C109.5H19E—C19B—H19F109.5
C10A—C18A—H18A109.5C10B—C18B—H18D109.5
C10A—C18A—H18B109.5C10B—C18B—H18E109.5
H18A—C18A—H18B109.5H18D—C18B—H18E109.5
C10A—C18A—H18C109.5C10B—C18B—H18F109.5
H18A—C18A—H18C109.5H18D—C18B—H18F109.5
H18B—C18A—H18C109.5H18E—C18B—H18F109.5
C19A—C13A—C12A—C11A−66.17 (19)C19B—C13B—C12B—C11B−66.9 (2)
C14A—C13A—C12A—C11A56.10 (17)C14B—C13B—C12B—C11B56.03 (19)
C17A—C13A—C12A—C11A166.48 (14)C17B—C13B—C12B—C11B165.30 (15)
C13A—C12A—C11A—C9A−54.2 (2)C13B—C12B—C11B—C9B−56.5 (2)
C12A—C11A—C9A—C8A49.8 (2)C12B—C11B—C9B—C8B52.1 (2)
C12A—C11A—C9A—C10A178.40 (15)C12B—C11B—C9B—C10B−179.56 (16)
C8A—C9A—C10A—C5A−41.89 (19)C11B—C9B—C10B—C5B−172.31 (15)
C11A—C9A—C10A—C5A−169.59 (15)C8B—C9B—C10B—C5B−44.5 (2)
C8A—C9A—C10A—C18A78.76 (17)C11B—C9B—C10B—C18B−52.0 (2)
C11A—C9A—C10A—C18A−48.94 (19)C8B—C9B—C10B—C18B75.82 (19)
C8A—C9A—C10A—C1A−160.29 (13)C11B—C9B—C10B—C1B69.22 (19)
C11A—C9A—C10A—C1A72.01 (17)C8B—C9B—C10B—C1B−162.93 (15)
C5A—C10A—C1A—C2A50.67 (18)C5B—C10B—C1B—C2B47.4 (2)
C18A—C10A—C1A—C2A−67.56 (19)C18B—C10B—C1B—C2B−71.1 (2)
C9A—C10A—C1A—C2A170.48 (14)C9B—C10B—C1B—C2B166.53 (16)
C10A—C1A—C2A—C3A−55.9 (2)C10B—C1B—C2B—C3B−56.2 (2)
C1A—C2A—C3A—C4A55.4 (2)C1B—C2B—C3B—C4B59.5 (2)
C2A—C3A—C4A—C5A−53.9 (2)C2B—C3B—C4B—C5B−58.1 (2)
C3A—C4A—C5A—C6A−126.64 (19)C3B—C4B—C5B—C6B−124.47 (19)
C3A—C4A—C5A—C10A53.0 (2)C3B—C4B—C5B—C10B53.8 (2)
C18A—C10A—C5A—C6A−110.9 (2)C18B—C10B—C5B—C6B−108.9 (2)
C1A—C10A—C5A—C6A130.32 (18)C1B—C10B—C5B—C6B131.66 (19)
C9A—C10A—C5A—C6A11.3 (2)C9B—C10B—C5B—C6B13.3 (2)
C18A—C10A—C5A—C4A69.5 (2)C18B—C10B—C5B—C4B72.8 (2)
C1A—C10A—C5A—C4A−49.3 (2)C1B—C10B—C5B—C4B−46.6 (2)
C9A—C10A—C5A—C4A−168.31 (15)C9B—C10B—C5B—C4B−164.98 (15)
C4A—C5A—C6A—C7A−177.59 (18)C4B—C5B—C6B—C7B179.78 (17)
C10A—C5A—C6A—C7A2.8 (3)C10B—C5B—C6B—C7B1.6 (3)
C5A—C6A—C7A—C8A13.8 (3)C5B—C6B—C7B—C8B14.7 (3)
C6A—C7A—C8A—C14A−164.74 (15)C6B—C7B—C8B—C14B−164.85 (14)
C6A—C7A—C8A—C9A−43.3 (2)C6B—C7B—C8B—C9B−44.5 (2)
C11A—C9A—C8A—C14A−50.22 (18)C11B—C9B—C8B—C14B−49.27 (19)
C10A—C9A—C8A—C14A−179.19 (13)C10B—C9B—C8B—C14B−178.07 (14)
C11A—C9A—C8A—C7A−171.95 (14)C11B—C9B—C8B—C7B−169.70 (15)
C10A—C9A—C8A—C7A59.08 (18)C10B—C9B—C8B—C7B61.50 (19)
C7A—C8A—C14A—C15A−54.6 (2)C7B—C8B—C14B—C15B−58.9 (2)
C9A—C8A—C14A—C15A−176.35 (14)C9B—C8B—C14B—C15B−179.11 (15)
C7A—C8A—C14A—C13A−179.11 (15)C7B—C8B—C14B—C13B176.03 (14)
C9A—C8A—C14A—C13A59.16 (18)C9B—C8B—C14B—C13B55.80 (19)
C19A—C13A—C14A—C8A60.24 (19)C19B—C13B—C14B—C8B63.10 (19)
C12A—C13A—C14A—C8A−60.98 (18)C12B—C13B—C14B—C8B−58.53 (19)
C17A—C13A—C14A—C8A177.21 (14)C17B—C13B—C14B—C8B179.78 (14)
C19A—C13A—C14A—C15A−71.04 (17)C19B—C13B—C14B—C15B−68.64 (18)
C12A—C13A—C14A—C15A167.74 (14)C12B—C13B—C14B—C15B169.73 (15)
C17A—C13A—C14A—C15A45.92 (16)C17B—C13B—C14B—C15B48.03 (16)
C8A—C14A—C15A—C16A−165.17 (14)C8B—C14B—C15B—C16B−164.14 (15)
C13A—C14A—C15A—C16A−35.89 (17)C13B—C14B—C15B—C16B−33.27 (18)
C14A—C15A—C16A—C17A11.55 (18)C14B—C15B—C16B—C17B4.96 (19)
C19A—C13A—C17A—C20A−42.9 (2)C15B—C16B—C17B—C20B156.30 (15)
C12A—C13A—C17A—C20A84.8 (2)C15B—C16B—C17B—C13B24.47 (18)
C14A—C13A—C17A—C20A−161.57 (15)C19B—C13B—C17B—C20B−51.0 (2)
C19A—C13A—C17A—C16A81.50 (16)C14B—C13B—C17B—C20B−169.59 (15)
C12A—C13A—C17A—C16A−150.80 (15)C12B—C13B—C17B—C20B76.9 (2)
C14A—C13A—C17A—C16A−37.20 (16)C19B—C13B—C17B—C16B74.95 (17)
C15A—C16A—C17A—C20A146.07 (15)C14B—C13B—C17B—C16B−43.61 (16)
C15A—C16A—C17A—C13A16.45 (18)C12B—C13B—C17B—C16B−157.09 (15)
C13A—C17A—C20A—C21A−57.5 (2)C16B—C17B—C20B—C21B−177.56 (16)
C16A—C17A—C20A—C21A−178.32 (15)C13B—C17B—C20B—C21B−55.9 (2)
C13A—C17A—C20A—C22A178.86 (15)C16B—C17B—C20B—C22B58.5 (2)
C16A—C17A—C20A—C22A58.08 (19)C13B—C17B—C20B—C22B−179.80 (15)
C21A—C20A—C22A—C23A65.1 (2)C21B—C20B—C22B—C23B52.2 (2)
C17A—C20A—C22A—C23A−169.64 (16)C17B—C20B—C22B—C23B176.93 (16)
C20A—C22A—C23A—C24A166.49 (17)C20B—C22B—C23B—C24B167.99 (17)
C22A—C23A—C24A—C25A176.60 (17)C22B—C23B—C24B—C25B−173.25 (18)
C23A—C24A—C25A—C26A59.8 (2)C23B—C24B—C25B—C27B173.0 (2)
C23A—C24A—C25A—C27A−175.69 (18)C23B—C24B—C25B—C26B−62.6 (3)
  5 in total

1.  Synthesis and neuromuscular blocking activity of 16beta-piperidinosteroidal derivatives.

Authors:  D P Jindal; P Piplani; H Fajrak; C Prior; I G Marshall
Journal:  Eur J Med Chem       Date:  2001-02       Impact factor: 6.514

2.  Synthesis of halogen-substituted pyridyl and pyrimidyl derivatives of [3,2-c]pyrazolo corticosteroids: strategies for the development of glucocorticoid receptor mediated imaging agents.

Authors:  Robert M Hoyte; Jing-xin Zhang; Ronald Lerum; Aladejebi Oluyemi; Prita Persaud; Craig O'Connor; David C Labaree; Richard B Hochberg
Journal:  J Med Chem       Date:  2002-11-21       Impact factor: 7.446

3.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

4.  New steroidal antiinflammatory antedrugs: steroidal [16 alpha,17 alpha-d]-3'-carbethoxyisoxazolines.

Authors:  T Kwon; A S Heiman; E T Oriaku; K Yoon; H J Lee
Journal:  J Med Chem       Date:  1995-03-17       Impact factor: 7.446

5.  Structure validation in chemical crystallography.

Authors:  Anthony L Spek
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-01-20
  5 in total
  1 in total

1.  3β-Acet-oxy-5α-cholestan-6-one 2-cyano-acetyl-hydrazone.

Authors:  Samina Khan Yusufzai; Hasnah Osman; Othman Sulaiman; Suhana Arshad; Ibrahim Abdul Razak
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2012-01-21
  1 in total

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