Literature DB >> 21578338

(3,5-Dimethyl-pyrazol-1-yl)[5-(3,5-dimethyl-pyrazol-1-ylcarbon-yl)-2-thien-yl]methanone.

Ilia A Guzei, Lara C Spencer, Mmboneni G Tshivashe, James Darkwa.   

Abstract

The title compound, C(16)H(16)N(4)O(2)S, crystallizes with two symmetry-independent half-mol-ecules in the asymmetric unit. All non-H atoms in each molecule lie in a crystallographic mirror plane. The mol-ecules form sheets in the ac plane, which then form stacks along the b axis. The sheets are connected via π-π stacking inter-actions [centroid-centroid distance between pyrazolato rings = 3.6949 (8) Å].

Entities:  

Year:  2009        PMID： 21578338      PMCID： PMC2970996          DOI： 10.1107/S1600536809040756

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


Related literature

In the course of our studies toward effective polymerization catalysts we have investigated Pd complexes with pyrazolyl derivatives as ligands, see: Guzei et al. (2003 ▶); Mohlala et al. (2005 ▶). The title compound was isolated serendipitously during this work. For a description of the Cambridge Structural Database, see: Allen (2002 ▶) and for Mogul, see: Bruno et al. (2002 ▶). For thiophene carbonyl linker pyrazolyl compounds, see: Ojwach et al. (2005 ▶).

Experimental

Crystal data

C16H16N4O2S M = 328.39 Monoclinic, a = 15.615 (3) Å b = 6.7153 (16) Å c = 16.803 (4) Å β = 114.452 (4)° V = 1603.9 (6) Å3 Z = 4 Mo Kα radiation μ = 0.22 mm−1 T = 296 K 0.30 × 0.30 × 0.20 mm

Data collection

Bruker CCD 1000 area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.938, T max = 0.958 7557 measured reflections 3297 independent reflections 2744 reflections with I > 2σ(I) R int = 0.017

Refinement

R[F 2 > 2σ(F 2)] = 0.039 wR(F 2) = 0.112 S = 1.03 3297 reflections 286 parameters H-atom parameters constrained Δρmax = 0.33 e Å−3 Δρmin = −0.22 e Å−3 Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL, OLEX2 (Dolomanov et al., 2009 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL, modiCIFer (Guzei, 2007 ▶) and publCIF (Westrip, 2009 ▶). Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809040756/bv2130sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809040756/bv2130Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
C16H16N4O2SF(000) = 688
Mr = 328.39Dx = 1.360 Mg m−3
Monoclinic, P21/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybCell parameters from 999 reflections
a = 15.615 (3) Åθ = 1.3–26.3°
b = 6.7153 (16) ŵ = 0.22 mm−1
c = 16.803 (4) ÅT = 296 K
β = 114.452 (4)°Block, colourless
V = 1603.9 (6) Å30.30 × 0.30 × 0.20 mm
Z = 4
Bruker CCD 1000 area-detector diffractometer3297 independent reflections
Radiation source: fine-focus sealed tube2744 reflections with I > 2σ(I)
graphiteRint = 0.017
0.30° ω scansθmax = 26.3°, θmin = 1.3°
Absorption correction: multi-scan (SADABS; Bruker, 2007)h = −18→7
Tmin = 0.938, Tmax = 0.958k = −8→8
7557 measured reflectionsl = −18→20
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.112w = 1/[σ2(Fo2) + (0.0765P)2 + 0.2093P] where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
3297 reflectionsΔρmax = 0.33 e Å−3
286 parametersΔρmin = −0.22 e Å−3
0 restraintsExtinction correction: SHELXTL (Version 6.10; Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0041 (8)
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'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 > σ(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*/UeqOcc. (<1)
S10.76388 (4)0.2500−0.02885 (3)0.04546 (18)
S20.21011 (4)0.75000.46771 (3)0.04529 (18)
O11.02198 (12)0.25000.16162 (10)0.0602 (5)
O20.56735 (13)0.2500−0.11813 (11)0.0656 (5)
O30.32829 (12)0.75000.37697 (10)0.0598 (5)
O40.12968 (14)0.75000.66244 (11)0.0687 (5)
N10.91549 (13)0.2500−0.06725 (12)0.0463 (5)
N20.98581 (13)0.25000.01605 (11)0.0438 (4)
N30.51710 (14)0.2500−0.01002 (13)0.0491 (5)
N40.53697 (15)0.25000.07758 (13)0.0538 (5)
N50.53108 (14)0.75000.57482 (12)0.0504 (5)
N60.47457 (13)0.75000.48641 (12)0.0454 (5)
N70.03038 (14)0.75000.51918 (12)0.0472 (5)
N80.02073 (14)0.75000.43423 (13)0.0499 (5)
C11.16450 (17)0.25000.09562 (16)0.0545 (6)
H1A1.17460.37920.12240.082*0.50
H1B1.21540.21870.07980.082*0.50
H1C1.16160.15210.13610.082*0.50
C21.07409 (16)0.25000.01566 (15)0.0440 (5)
C31.05827 (17)0.2500−0.06987 (15)0.0493 (6)
H31.10370.2500−0.09220.059*
C40.95929 (17)0.2500−0.11908 (15)0.0461 (5)
C50.9038 (2)0.2500−0.21587 (16)0.0638 (7)
H5A0.90790.1213−0.23890.096*0.50
H5B0.92860.3490−0.24180.096*0.50
H5C0.83910.2797−0.22910.096*0.50
C60.96182 (16)0.25000.08757 (14)0.0433 (5)
C70.86051 (16)0.25000.06999 (14)0.0426 (5)
C80.83320 (18)0.25000.13777 (14)0.0504 (6)
H80.87570.25000.19620.060*
C90.73637 (18)0.25000.11117 (15)0.0530 (6)
H90.70730.25000.14960.064*
C100.68842 (17)0.25000.02215 (14)0.0446 (5)
C110.58809 (18)0.2500−0.04065 (15)0.0498 (6)
C120.3760 (2)0.2500−0.15831 (18)0.0785 (9)
H12A0.40510.3497−0.17990.118*0.50
H12B0.31020.2787−0.17830.118*0.50
H12C0.38390.1216−0.17950.118*0.50
C130.42081 (18)0.2500−0.06136 (16)0.0544 (6)
C140.38063 (19)0.2500−0.00366 (18)0.0594 (7)
H140.31650.2500−0.01720.071*
C150.45420 (19)0.25000.08064 (17)0.0553 (6)
C160.4463 (2)0.25000.16601 (19)0.0737 (9)
H16A0.39200.17440.16080.111*0.50
H16B0.44010.38440.18230.111*0.50
H16C0.50170.19120.21000.111*0.50
C170.4882 (2)0.75000.34029 (17)0.0690 (8)
H17A0.45270.86970.31830.103*0.50
H17B0.44790.63650.31810.103*0.50
H17C0.53870.74380.32180.103*0.50
C180.52755 (18)0.75000.43745 (16)0.0498 (6)
C190.61859 (18)0.75000.49724 (17)0.0552 (6)
H190.67170.75000.48530.066*
C200.61758 (17)0.75000.58059 (17)0.0511 (6)
C210.69948 (19)0.75000.66823 (18)0.0696 (8)
H21A0.68060.80650.71090.104*0.50
H21B0.74970.82770.66530.104*0.50
H21C0.72060.61580.68450.104*0.50
C220.37624 (16)0.75000.45456 (14)0.0448 (5)
C230.33142 (16)0.75000.51683 (14)0.0447 (5)
C240.36440 (18)0.75000.60527 (16)0.0651 (8)
H240.42800.75000.64270.078*
C250.29274 (19)0.75000.63368 (16)0.0659 (8)
H250.30380.75000.69250.079*
C260.20405 (17)0.75000.56718 (14)0.0469 (5)
C270.12019 (18)0.75000.58736 (15)0.0488 (6)
C28−0.0696 (2)0.75000.60687 (19)0.0652 (7)
H28A−0.03070.85090.64540.098*0.50
H28B−0.05250.62220.63460.098*0.50
H28C−0.13440.77690.59390.098*0.50
C29−0.05587 (18)0.75000.52427 (17)0.0515 (6)
C30−0.12032 (19)0.75000.44038 (18)0.0578 (6)
H30−0.18530.75000.42150.069*
C31−0.07062 (18)0.75000.38631 (17)0.0536 (6)
C32−0.1090 (2)0.75000.28947 (18)0.0739 (8)
H32A−0.06000.71570.27140.111*0.50
H32B−0.13290.88000.26780.111*0.50
H32C−0.15900.65430.26650.111*0.50
U11U22U33U12U13U23
S10.0355 (3)0.0652 (4)0.0380 (3)0.0000.0176 (2)0.000
S20.0319 (3)0.0649 (4)0.0372 (3)0.0000.0124 (2)0.000
O10.0441 (10)0.0916 (13)0.0403 (9)0.0000.0128 (7)0.000
O20.0464 (11)0.1080 (15)0.0426 (9)0.0000.0186 (8)0.000
O30.0430 (10)0.0934 (13)0.0402 (9)0.0000.0144 (7)0.000
O40.0543 (12)0.1112 (15)0.0454 (9)0.0000.0256 (8)0.000
N10.0349 (11)0.0628 (12)0.0396 (10)0.0000.0138 (8)0.000
N20.0351 (10)0.0561 (11)0.0392 (10)0.0000.0143 (8)0.000
N30.0364 (11)0.0665 (13)0.0462 (10)0.0000.0188 (8)0.000
N40.0417 (12)0.0752 (14)0.0492 (11)0.0000.0233 (9)0.000
N50.0370 (11)0.0640 (12)0.0449 (10)0.0000.0117 (8)0.000
N60.0381 (11)0.0546 (11)0.0438 (10)0.0000.0173 (8)0.000
N70.0391 (11)0.0586 (12)0.0472 (11)0.0000.0211 (9)0.000
N80.0360 (11)0.0690 (13)0.0442 (10)0.0000.0162 (8)0.000
C10.0325 (13)0.0699 (16)0.0567 (14)0.0000.0140 (10)0.000
C20.0325 (12)0.0491 (12)0.0507 (13)0.0000.0174 (9)0.000
C30.0399 (13)0.0622 (14)0.0517 (13)0.0000.0249 (11)0.000
C40.0417 (13)0.0548 (13)0.0447 (12)0.0000.0209 (10)0.000
C50.0570 (17)0.092 (2)0.0424 (13)0.0000.0205 (12)0.000
C60.0388 (13)0.0516 (12)0.0401 (11)0.0000.0171 (9)0.000
C70.0392 (12)0.0495 (12)0.0391 (11)0.0000.0163 (9)0.000
C80.0455 (14)0.0685 (15)0.0383 (11)0.0000.0186 (10)0.000
C90.0472 (15)0.0761 (16)0.0427 (12)0.0000.0255 (10)0.000
C100.0400 (13)0.0537 (13)0.0447 (12)0.0000.0223 (10)0.000
C110.0413 (14)0.0624 (14)0.0480 (13)0.0000.0210 (10)0.000
C120.0435 (16)0.126 (3)0.0563 (16)0.0000.0109 (12)0.000
C130.0384 (14)0.0671 (16)0.0564 (14)0.0000.0184 (11)0.000
C140.0359 (14)0.0757 (17)0.0704 (17)0.0000.0256 (12)0.000
C150.0474 (16)0.0678 (16)0.0581 (15)0.0000.0294 (12)0.000
C160.0614 (19)0.110 (2)0.0636 (17)0.0000.0393 (15)0.000
C170.0647 (19)0.097 (2)0.0557 (15)0.0000.0353 (14)0.000
C180.0462 (14)0.0540 (13)0.0554 (14)0.0000.0273 (11)0.000
C190.0392 (14)0.0632 (15)0.0684 (16)0.0000.0275 (12)0.000
C200.0337 (13)0.0561 (14)0.0593 (15)0.0000.0151 (11)0.000
C210.0384 (15)0.091 (2)0.0659 (17)0.0000.0081 (12)0.000
C220.0381 (13)0.0532 (13)0.0427 (12)0.0000.0161 (10)0.000
C230.0316 (12)0.0543 (13)0.0433 (12)0.0000.0107 (9)0.000
C240.0347 (13)0.115 (2)0.0405 (12)0.0000.0104 (10)0.000
C250.0417 (15)0.117 (2)0.0370 (12)0.0000.0139 (10)0.000
C260.0399 (13)0.0590 (14)0.0416 (12)0.0000.0166 (10)0.000
C270.0425 (14)0.0605 (14)0.0445 (12)0.0000.0189 (10)0.000
C280.0601 (18)0.0769 (18)0.0756 (18)0.0000.0452 (15)0.000
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C310.0385 (14)0.0618 (14)0.0573 (14)0.0000.0166 (11)0.000
C320.0474 (16)0.109 (2)0.0545 (15)0.0000.0099 (12)0.000
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S1—C71.721 (2)C12—C131.483 (4)
S2—C261.713 (2)C12—H12A0.9600
S2—C231.725 (2)C12—H12B0.9600
O1—C61.209 (3)C12—H12C0.9600
O2—C111.204 (3)C13—C141.355 (4)
O3—C221.205 (3)C14—C151.407 (4)
O4—C271.208 (3)C14—H140.9300
N1—C41.311 (3)C15—C161.490 (3)
N1—N21.376 (2)C16—H16A0.9600
N2—C21.381 (3)C16—H16B0.9600
N2—C61.399 (3)C16—H16C0.9600
N3—N41.373 (3)C17—C181.487 (3)
N3—C131.390 (3)C17—H17A0.9600
N3—C111.402 (3)C17—H17B0.9600
N4—C151.315 (3)C17—H17C0.9600
N5—C201.314 (3)C18—C191.359 (4)
N5—N61.379 (3)C19—C201.407 (4)
N6—C181.387 (3)C19—H190.9300
N6—C221.401 (3)C20—C211.498 (3)
N7—N81.372 (3)C21—H21A0.9600
N7—C291.384 (3)C21—H21B0.9600
N7—C271.396 (3)C21—H21C0.9600
N8—C311.316 (3)C22—C231.480 (3)
C1—C21.493 (3)C23—C241.356 (3)
C1—H1A0.9600C24—C251.387 (4)
C1—H1B0.9600C24—H240.9300
C1—H1C0.9600C25—C261.373 (3)
C2—C31.354 (3)C25—H250.9300
C3—C41.419 (3)C26—C271.482 (3)
C3—H30.9300C28—C291.489 (3)
C4—C51.493 (3)C28—H28A0.9600
C5—H5A0.9600C28—H28B0.9600
C5—H5B0.9600C28—H28C0.9600
C5—H5C0.9600C29—C301.351 (4)
C6—C71.484 (3)C30—C311.418 (4)
C7—C81.372 (3)C30—H300.9300
C8—C91.388 (4)C31—C321.483 (4)
C8—H80.9300C32—H32A0.9600
C9—C101.368 (3)C32—H32B0.9600
C9—H90.9300C32—H32C0.9600
C10—S1—C791.54 (11)N4—C15—C14111.5 (2)
C26—S2—C2391.51 (11)N4—C15—C16120.8 (3)
C4—N1—N2105.05 (18)C14—C15—C16127.7 (3)
N1—N2—C2111.90 (17)C15—C16—H16A109.5
N1—N2—C6119.30 (18)C15—C16—H16B109.5
C2—N2—C6128.8 (2)H16A—C16—H16B109.5
N4—N3—C13111.83 (18)C15—C16—H16C109.5
N4—N3—C11122.10 (19)H16A—C16—H16C109.5
C13—N3—C11126.1 (2)H16B—C16—H16C109.5
C15—N4—N3104.6 (2)C18—C17—H17A109.5
C20—N5—N6105.0 (2)C18—C17—H17B109.5
N5—N6—C18111.48 (19)H17A—C17—H17B109.5
N5—N6—C22121.53 (19)C18—C17—H17C109.5
C18—N6—C22126.98 (19)H17A—C17—H17C109.5
N8—N7—C29111.94 (19)H17B—C17—H17C109.5
N8—N7—C27119.62 (19)C19—C18—N6105.0 (2)
C29—N7—C27128.4 (2)C19—C18—C17129.9 (2)
C31—N8—N7105.1 (2)N6—C18—C17125.1 (2)
C2—C1—H1A109.5C18—C19—C20107.3 (2)
C2—C1—H1B109.5C18—C19—H19126.4
H1A—C1—H1B109.5C20—C19—H19126.4
C2—C1—H1C109.5N5—C20—C19111.2 (2)
H1A—C1—H1C109.5N5—C20—C21120.4 (2)
H1B—C1—H1C109.5C19—C20—C21128.4 (2)
C3—C2—N2105.1 (2)C20—C21—H21A109.5
C3—C2—C1130.1 (2)C20—C21—H21B109.5
N2—C2—C1124.7 (2)H21A—C21—H21B109.5
C2—C3—C4107.1 (2)C20—C21—H21C109.5
C2—C3—H3126.4H21A—C21—H21C109.5
C4—C3—H3126.4H21B—C21—H21C109.5
N1—C4—C3110.8 (2)O3—C22—N6120.3 (2)
N1—C4—C5119.7 (2)O3—C22—C23120.1 (2)
C3—C4—C5129.5 (2)N6—C22—C23119.61 (19)
C4—C5—H5A109.5C24—C23—C22134.3 (2)
C4—C5—H5B109.5C24—C23—S2111.59 (18)
H5A—C5—H5B109.5C22—C23—S2114.13 (16)
C4—C5—H5C109.5C23—C24—C25112.5 (2)
H5A—C5—H5C109.5C23—C24—H24123.8
H5B—C5—H5C109.5C25—C24—H24123.8
O1—C6—N2120.9 (2)C26—C25—C24113.9 (2)
O1—C6—C7121.0 (2)C26—C25—H25123.0
N2—C6—C7118.12 (19)C24—C25—H25123.0
C8—C7—C6120.5 (2)C25—C26—C27120.2 (2)
C8—C7—S1110.59 (18)C25—C26—S2110.47 (18)
C6—C7—S1128.96 (17)C27—C26—S2129.35 (18)
C7—C8—C9113.8 (2)O4—C27—N7120.3 (2)
C7—C8—H8123.1O4—C27—C26120.1 (2)
C9—C8—H8123.1N7—C27—C26119.7 (2)
C10—C9—C8112.5 (2)C29—C28—H28A109.5
C10—C9—H9123.8C29—C28—H28B109.5
C8—C9—H9123.8H28A—C28—H28B109.5
C9—C10—C11135.8 (2)C29—C28—H28C109.5
C9—C10—S1111.54 (19)H28A—C28—H28C109.5
C11—C10—S1112.66 (16)H28B—C28—H28C109.5
O2—C11—N3119.8 (2)C30—C29—N7105.0 (2)
O2—C11—C10120.1 (2)C30—C29—C28129.8 (3)
N3—C11—C10120.1 (2)N7—C29—C28125.2 (2)
C13—C12—H12A109.5C29—C30—C31107.4 (2)
C13—C12—H12B109.5C29—C30—H30126.3
H12A—C12—H12B109.5C31—C30—H30126.3
C13—C12—H12C109.5N8—C31—C30110.5 (2)
H12A—C12—H12C109.5N8—C31—C32121.0 (2)
H12B—C12—H12C109.5C30—C31—C32128.5 (2)
C14—C13—N3105.0 (2)C31—C32—H32A109.5
C14—C13—C12129.7 (3)C31—C32—H32B109.5
N3—C13—C12125.4 (2)H32A—C32—H32B109.5
C13—C14—C15107.1 (2)C31—C32—H32C109.5
C13—C14—H14126.5H32A—C32—H32C109.5
C15—C14—H14126.5H32B—C32—H32C109.5
C4—N1—N2—C20.0N3—N4—C15—C140.0
C4—N1—N2—C6180.0N3—N4—C15—C16180.0
C13—N3—N4—C150.0C13—C14—C15—N40.0
C11—N3—N4—C15180.0C13—C14—C15—C16180.0
C20—N5—N6—C180.0N5—N6—C18—C190.000 (1)
C20—N5—N6—C22180.0C22—N6—C18—C19180.0
C29—N7—N8—C310.0N5—N6—C18—C17180.0
C27—N7—N8—C31180.0C22—N6—C18—C170.000 (1)
N1—N2—C2—C30.0N6—C18—C19—C200.0
C6—N2—C2—C3180.0C17—C18—C19—C20180.0
N1—N2—C2—C1180.0N6—N5—C20—C190.0
C6—N2—C2—C10.0N6—N5—C20—C21180.0
N2—C2—C3—C40.0C18—C19—C20—N50.0
C1—C2—C3—C4180.0C18—C19—C20—C21180.0
N2—N1—C4—C30.0N5—N6—C22—O3180.0
N2—N1—C4—C5180.0C18—N6—C22—O30.000 (1)
C2—C3—C4—N10.0N5—N6—C22—C230.000 (1)
C2—C3—C4—C5180.0C18—N6—C22—C23180.0
N1—N2—C6—O1180.0O3—C22—C23—C24180.0
C2—N2—C6—O10.0N6—C22—C23—C240.000 (1)
N1—N2—C6—C70.0O3—C22—C23—S20.000 (1)
C2—N2—C6—C7180.0N6—C22—C23—S2180.0
O1—C6—C7—C80.0C26—S2—C23—C240.0
N2—C6—C7—C8180.0C26—S2—C23—C22180.0
O1—C6—C7—S1180.0C22—C23—C24—C25180.0
N2—C6—C7—S10.0S2—C23—C24—C250.0
C10—S1—C7—C80.0C23—C24—C25—C260.0
C10—S1—C7—C6180.0C24—C25—C26—C27180.0
C6—C7—C8—C9180.0C24—C25—C26—S20.0
S1—C7—C8—C90.0C23—S2—C26—C250.0
C7—C8—C9—C100.0C23—S2—C26—C27180.0
C8—C9—C10—C11180.0N8—N7—C27—O4180.0
C8—C9—C10—S10.0C29—N7—C27—O40.0
C7—S1—C10—C90.0N8—N7—C27—C260.0
C7—S1—C10—C11180.0C29—N7—C27—C26180.0
N4—N3—C11—O2180.0C25—C26—C27—O40.000 (1)
C13—N3—C11—O20.0S2—C26—C27—O4180.0
N4—N3—C11—C100.0C25—C26—C27—N7180.0
C13—N3—C11—C10180.0S2—C26—C27—N70.0
C9—C10—C11—O2180.0N8—N7—C29—C300.0
S1—C10—C11—O20.0C27—N7—C29—C30180.0
C9—C10—C11—N30.0N8—N7—C29—C28180.0
S1—C10—C11—N3180.0C27—N7—C29—C280.000 (1)
N4—N3—C13—C140.0N7—C29—C30—C310.0
C11—N3—C13—C14180.0C28—C29—C30—C31180.0
N4—N3—C13—C12180.0N7—N8—C31—C300.0
C11—N3—C13—C120.0N7—N8—C31—C32180.0
N3—C13—C14—C150.0C29—C30—C31—N80.000 (1)
C12—C13—C14—C15180.0C29—C30—C31—C32180.0
  3 in total

1.  The Cambridge Structural Database: a quarter of a million crystal structures and rising.

Authors:  Frank H Allen
Journal:  Acta Crystallogr B       Date:  2002-05-29

2.  New software for searching the Cambridge Structural Database and visualizing crystal structures.

Authors:  Ian J Bruno; Jason C Cole; Paul R Edgington; Magnus Kessler; Clare F Macrae; Patrick McCabe; Jonathan Pearson; Robin Taylor
Journal:  Acta Crystallogr B       Date:  2002-05-29

3.  A short history of SHELX.

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

1.  Two isostructural 3-(5-ar-yloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(thio-phen-2-yl)prop-2-en-1-ones: disorder and supra-molecular assembly.

Authors:  Mohammed A E Shaibah; Hemmige S Yathirajan; Nagaraj Manju; Balakrishna Kalluraya; Ravindranath S Rathore; Christopher Glidewell
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2020-01-01
  1 in total

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