Literature DB >> 21581174

Hexaaqua-(5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonato)calcium(II) 5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate trihydrate.

Bin Liu, Bo-Lun Yang.   

Abstract

In the title compound, [Ca(C(15)H(9)O(7)S)(H(2)O)(6)](C(15)H(9)O(7)S)·3H(2)O, the Ca centre has a distorted deca-hedral geometry, coordinated by six O atoms from water mol-ecules and one sulfonate O atom. The crystal structure is stabilized by aromatic π-π inter-actions, with centroid-centroid distances of 3.765 (5) and 3.896 (5) Å between the phenyl ring and the benzene ring of the chromene unit of neighbouring mol-ecules. In addition, the stacked mol-ecules exhibit inter- and intra-molecular O-H⋯O hydrogen bonds, including the uncoordinated water mol-ecules.

Entities:  

Year:  2008        PMID： 21581174      PMCID： PMC2959999          DOI： 10.1107/S1600536808037586

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


Related literature

For biological activity, see: Chan et al. (2000 ▶); Hiroyuki et al. (1996 ▶); Jiang et al. (2001 ▶); Lee et al. (1999 ▶); Shin et al. (1999 ▶); Zanoli et al. (2000 ▶). For related structures, see: Cote & Shimizu (2003 ▶); Li & Zhang (2008 ▶); Morin et al. (2000 ▶); Pusz et al. (2001 ▶); Zhang et al. (2004 ▶, 2006a ▶,b ▶).

Experimental

Crystal data

[Ca(C15H9O7S)(H2O)6](C15H9O7S)·3H2O M = 868.79 Triclinic, a = 11.360 (2) Å b = 12.390 (1) Å c = 13.975 (2) Å α = 95.136 (2)° β = 102.167 (3)° γ = 107.423 (2)° V = 1809.9 (4) Å3 Z = 2 Mo Kα radiation μ = 0.38 mm−1 T = 296 (2) K 0.36 × 0.23 × 0.14 mm

Data collection

Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1999 ▶) T min = 0.874, T max = 0.947 9179 measured reflections 6299 independent reflections 4416 reflections with I > 2σ(I) R int = 0.026

Refinement

R[F 2 > 2σ(F 2)] = 0.055 wR(F 2) = 0.167 S = 1.04 6299 reflections 558 parameters 16 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.40 e Å−3 Δρmin = −0.40 e Å−3 Data collection: SMART (Bruker, 1999 ▶); cell refinement: SAINT-Plus (Bruker, 1999 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808037586/lx2072sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808037586/lx2072Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Ca(C15H9O7S)(H2O)6](C15H9O7S)·3H2OZ = 2
Mr = 868.79F000 = 904
Triclinic, P1Dx = 1.594 Mg m−3
Hall symbol: -P 1Mo Kα radiation λ = 0.71073 Å
a = 11.360 (2) ÅCell parameters from 2128 reflections
b = 12.390 (1) Åθ = 2.5–23.9º
c = 13.975 (2) ŵ = 0.38 mm−1
α = 95.136 (2)ºT = 296 (2) K
β = 102.167 (3)ºSheet, colourless
γ = 107.423 (2)º0.36 × 0.23 × 0.14 mm
V = 1809.9 (4) Å3
Bruker SMART CCD area-detector diffractometer6299 independent reflections
Radiation source: fine-focus sealed tube4416 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.026
Detector resolution: 10.0 pixels mm-1θmax = 25.1º
T = 296(2) Kθmin = 1.5º
φ and ω scansh = −9→13
Absorption correction: multi-scan(SADABS; Bruker, 1999)k = −14→14
Tmin = 0.874, Tmax = 0.947l = −16→16
9179 measured reflections
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.055H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.167  w = 1/[σ2(Fo2) + (0.0956P)2] where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max < 0.001
6299 reflectionsΔρmax = 0.40 e Å−3
558 parametersΔρmin = −0.40 e Å−3
16 restraintsExtinction correction: none
Primary atom site location: structure-invariant direct methods
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
Ca10.10081 (6)0.62071 (6)0.23114 (5)0.0393 (2)
S20.33030 (8)0.65555 (7)0.07174 (7)0.0427 (3)
O10.46932 (19)0.90038 (18)0.11438 (16)0.0358 (5)
O20.8501 (2)1.0701 (2)0.17925 (19)0.0492 (6)
O30.8907 (2)0.8768 (2)0.1856 (2)0.0551 (7)
H30.90730.94550.18330.083*
O40.5425 (3)0.5415 (2)0.1183 (3)0.0636 (8)
H40.46440.51670.10300.095*
O50.3082 (3)0.5319 (2)0.0591 (2)0.0645 (8)
O60.2916 (2)0.6914 (2)−0.02215 (19)0.0582 (7)
O70.2732 (2)0.6922 (2)0.14628 (19)0.0489 (6)
O80.3056 (3)0.6613 (3)0.3527 (2)0.0547 (7)
H8A0.289 (4)0.653 (4)0.4063 (18)0.080*
H8B0.332 (4)0.612 (3)0.331 (3)0.080*
O90.1102 (3)0.4520 (2)0.1496 (3)0.0698 (9)
H9A0.053 (3)0.390 (2)0.128 (3)0.080*
H9B0.170 (3)0.462 (4)0.124 (3)0.080*
O100.0505 (3)0.5170 (3)0.3609 (2)0.0716 (9)
H10A0.011 (4)0.4479 (12)0.345 (3)0.080*
H10B0.088 (4)0.534 (4)0.4197 (12)0.080*
O11−0.1277 (3)0.5121 (2)0.1799 (2)0.0533 (7)
H11B−0.169 (4)0.487 (4)0.1221 (13)0.080*
H11A−0.171 (4)0.473 (3)0.212 (3)0.080*
O120.0807 (3)0.7627 (2)0.3400 (2)0.0597 (8)
H12A0.039 (4)0.746 (4)0.381 (2)0.065 (15)*
H12B0.096 (4)0.8316 (11)0.343 (3)0.080*
O130.0262 (3)0.7350 (3)0.1202 (2)0.0633 (8)
H13B−0.009 (4)0.780 (3)0.137 (3)0.080*
H13A0.036 (5)0.742 (4)0.0644 (16)0.080*
C10.4349 (3)1.1836 (3)0.1122 (3)0.0416 (8)
H10.51831.23180.12190.050*
C20.3361 (4)1.2284 (3)0.0989 (3)0.0489 (9)
H20.35341.30680.09960.059*
C30.2126 (4)1.1585 (3)0.0846 (3)0.0528 (10)
H3A0.14661.18940.07510.063*
C40.1863 (4)1.0421 (3)0.0843 (3)0.0533 (10)
H4A0.10260.99490.07520.064*
C50.2837 (3)0.9957 (3)0.0974 (3)0.0438 (9)
H50.26540.91730.09730.053*
C60.4093 (3)1.0654 (3)0.1110 (2)0.0341 (7)
C70.5135 (3)1.0167 (3)0.1252 (2)0.0329 (7)
C80.6398 (3)1.0755 (3)0.1468 (3)0.0383 (8)
H80.66721.15500.15270.046*
C90.7315 (3)1.0169 (3)0.1605 (2)0.0373 (8)
C100.6825 (3)0.8946 (3)0.1508 (2)0.0364 (8)
C110.7630 (3)0.8262 (3)0.1641 (3)0.0408 (8)
C120.7130 (3)0.7104 (3)0.1546 (3)0.0485 (9)
H120.76710.66690.16550.058*
C130.5817 (3)0.6561 (3)0.1287 (3)0.0435 (8)
C140.4975 (3)0.7200 (3)0.1131 (3)0.0373 (8)
C150.5518 (3)0.8389 (3)0.1270 (2)0.0334 (7)
S1−0.31929 (8)0.40326 (7)0.37480 (7)0.0416 (2)
O14−0.4556 (2)0.16187 (18)0.37202 (17)0.0391 (6)
O15−0.8338 (2)−0.0055 (2)0.3292 (2)0.0579 (7)
O16−0.8755 (2)0.1864 (2)0.3212 (3)0.0693 (9)
H16−0.89200.11700.31960.104*
O17−0.5301 (3)0.5183 (2)0.3526 (3)0.0708 (9)
H17−0.45200.54270.36560.106*
O18−0.2978 (3)0.5258 (2)0.3808 (3)0.0689 (9)
O19−0.2916 (2)0.3558 (2)0.28751 (19)0.0521 (7)
O20−0.2531 (2)0.3747 (2)0.46429 (19)0.0556 (7)
C16−0.2675 (3)0.0700 (3)0.4116 (3)0.0474 (9)
H16A−0.24900.14910.41870.057*
C17−0.1700 (4)0.0242 (4)0.4252 (3)0.0601 (11)
H17A−0.08590.07250.44060.072*
C18−0.1959 (4)−0.0926 (4)0.4162 (3)0.0614 (11)
H18−0.1297−0.12320.42510.074*
C19−0.3201 (4)−0.1637 (3)0.3939 (3)0.0613 (11)
H19−0.3379−0.24250.38930.074*
C20−0.4183 (4)−0.1186 (3)0.3784 (3)0.0543 (10)
H20−0.5022−0.16750.36190.065*
C21−0.3936 (3)−0.0018 (3)0.3871 (2)0.0396 (8)
C22−0.4987 (3)0.0466 (3)0.3714 (2)0.0392 (8)
C23−0.6230 (4)−0.0108 (3)0.3576 (3)0.0460 (9)
H23−0.6490−0.08960.35700.055*
C24−0.7170 (3)0.0460 (3)0.3437 (3)0.0440 (9)
C25−0.6679 (3)0.1687 (3)0.3477 (3)0.0398 (8)
C26−0.7489 (3)0.2363 (3)0.3370 (3)0.0486 (9)
C27−0.6996 (3)0.3518 (3)0.3409 (3)0.0537 (10)
H27−0.75340.39580.33550.064*
C28−0.5694 (4)0.4046 (3)0.3529 (3)0.0491 (9)
C29−0.4845 (3)0.3408 (3)0.3635 (3)0.0378 (8)
C30−0.5383 (3)0.2232 (3)0.3608 (2)0.0371 (8)
O21−0.0582 (3)0.7003 (3)0.4724 (3)0.0810 (10)
H21B−0.126 (3)0.648 (3)0.448 (3)0.080*
H21A−0.022 (4)0.698 (4)0.5295 (16)0.080*
O22−0.0730 (3)0.2875 (2)0.3291 (2)0.0699 (8)
O230.0758 (3)0.7542 (2)−0.0680 (2)0.0539 (7)
H23B0.139 (3)0.734 (4)−0.063 (4)0.080*
H23A0.091 (4)0.809 (3)−0.098 (3)0.080*
U11U22U33U12U13U23
Ca10.0356 (4)0.0336 (4)0.0470 (4)0.0079 (3)0.0112 (3)0.0073 (3)
S20.0317 (5)0.0357 (5)0.0573 (6)0.0038 (4)0.0169 (4)0.0026 (4)
O10.0277 (12)0.0306 (12)0.0481 (14)0.0090 (10)0.0077 (10)0.0067 (10)
O20.0272 (13)0.0438 (14)0.0663 (17)0.0011 (11)0.0060 (12)0.0070 (12)
O30.0255 (13)0.0534 (16)0.083 (2)0.0134 (12)0.0080 (13)0.0070 (15)
O40.0544 (17)0.0368 (15)0.104 (2)0.0180 (13)0.0249 (18)0.0126 (15)
O50.0462 (16)0.0341 (14)0.112 (2)0.0042 (12)0.0365 (16)−0.0017 (15)
O60.0365 (15)0.0751 (19)0.0498 (16)0.0051 (14)0.0038 (12)0.0060 (14)
O70.0452 (15)0.0417 (14)0.0638 (17)0.0107 (12)0.0272 (13)0.0079 (12)
O80.0415 (15)0.0599 (18)0.0611 (18)0.0136 (13)0.0134 (14)0.0121 (15)
O90.056 (2)0.0396 (16)0.110 (3)0.0005 (14)0.0415 (18)−0.0045 (16)
O100.075 (2)0.0539 (18)0.0548 (18)−0.0136 (16)−0.0018 (16)0.0158 (16)
O110.0375 (15)0.0555 (17)0.0581 (18)0.0041 (13)0.0096 (13)0.0097 (14)
O120.077 (2)0.0357 (15)0.071 (2)0.0152 (15)0.0338 (17)0.0048 (15)
O130.069 (2)0.079 (2)0.071 (2)0.0456 (17)0.0370 (17)0.0371 (18)
C10.043 (2)0.038 (2)0.045 (2)0.0132 (16)0.0130 (16)0.0061 (16)
C20.058 (3)0.039 (2)0.058 (2)0.0242 (19)0.0158 (19)0.0144 (17)
C30.051 (2)0.058 (3)0.059 (2)0.031 (2)0.0124 (19)0.012 (2)
C40.032 (2)0.058 (3)0.067 (3)0.0143 (18)0.0086 (18)0.007 (2)
C50.034 (2)0.0360 (19)0.057 (2)0.0088 (16)0.0074 (17)0.0053 (16)
C60.0340 (18)0.0350 (18)0.0333 (17)0.0119 (15)0.0086 (14)0.0039 (14)
C70.0328 (18)0.0322 (17)0.0322 (17)0.0095 (14)0.0073 (14)0.0038 (13)
C80.0359 (19)0.0288 (17)0.048 (2)0.0078 (15)0.0110 (16)0.0069 (15)
C90.0287 (18)0.0381 (19)0.0389 (19)0.0031 (15)0.0067 (14)0.0057 (15)
C100.0298 (18)0.0387 (19)0.0399 (19)0.0103 (15)0.0076 (14)0.0084 (15)
C110.0295 (18)0.047 (2)0.046 (2)0.0126 (16)0.0089 (15)0.0082 (16)
C120.040 (2)0.047 (2)0.065 (3)0.0236 (18)0.0120 (18)0.0141 (19)
C130.043 (2)0.036 (2)0.056 (2)0.0152 (16)0.0180 (17)0.0113 (16)
C140.0336 (18)0.0337 (18)0.0451 (19)0.0093 (15)0.0133 (15)0.0074 (15)
C150.0246 (16)0.0385 (18)0.0394 (18)0.0108 (14)0.0113 (14)0.0084 (14)
S10.0318 (5)0.0354 (5)0.0513 (6)0.0048 (4)0.0067 (4)0.0057 (4)
O140.0316 (13)0.0314 (12)0.0528 (14)0.0078 (10)0.0110 (11)0.0072 (10)
O150.0353 (15)0.0471 (15)0.084 (2)−0.0010 (12)0.0207 (14)0.0092 (14)
O160.0327 (15)0.0594 (18)0.115 (3)0.0123 (13)0.0231 (16)0.0089 (19)
O170.0482 (17)0.0341 (15)0.133 (3)0.0165 (13)0.0234 (19)0.0167 (16)
O180.0450 (16)0.0344 (15)0.117 (3)0.0049 (13)0.0109 (16)0.0090 (15)
O190.0381 (14)0.0573 (16)0.0547 (16)0.0056 (12)0.0149 (12)0.0051 (13)
O200.0424 (15)0.0631 (17)0.0486 (15)0.0074 (13)−0.0013 (12)0.0090 (13)
C160.046 (2)0.0358 (19)0.056 (2)0.0113 (17)0.0063 (18)0.0089 (17)
C170.045 (2)0.053 (2)0.075 (3)0.018 (2)0.000 (2)0.007 (2)
C180.061 (3)0.060 (3)0.066 (3)0.034 (2)0.002 (2)0.007 (2)
C190.075 (3)0.039 (2)0.072 (3)0.023 (2)0.014 (2)0.014 (2)
C200.051 (2)0.045 (2)0.064 (3)0.0120 (19)0.015 (2)0.0100 (19)
C210.043 (2)0.0350 (19)0.0396 (19)0.0107 (16)0.0095 (16)0.0111 (15)
C220.042 (2)0.0309 (18)0.0414 (19)0.0065 (16)0.0105 (16)0.0062 (15)
C230.045 (2)0.0340 (19)0.055 (2)0.0047 (17)0.0159 (18)0.0086 (16)
C240.038 (2)0.040 (2)0.050 (2)0.0037 (17)0.0170 (17)0.0067 (16)
C250.0315 (19)0.0391 (19)0.046 (2)0.0062 (15)0.0127 (15)0.0041 (15)
C260.033 (2)0.049 (2)0.061 (2)0.0096 (17)0.0142 (17)0.0027 (18)
C270.036 (2)0.047 (2)0.082 (3)0.0186 (18)0.0180 (19)0.007 (2)
C280.042 (2)0.040 (2)0.066 (3)0.0147 (17)0.0131 (18)0.0093 (18)
C290.0322 (18)0.0332 (18)0.046 (2)0.0076 (15)0.0108 (15)0.0045 (15)
C300.0335 (18)0.0367 (19)0.0392 (19)0.0092 (15)0.0087 (15)0.0054 (15)
O210.065 (2)0.079 (2)0.077 (2)−0.0047 (18)0.0171 (19)0.003 (2)
O220.072 (2)0.0505 (17)0.087 (2)0.0173 (15)0.0254 (17)0.0091 (15)
O230.0456 (16)0.0439 (16)0.0679 (18)0.0051 (13)0.0177 (14)0.0126 (13)
Ca1—O122.317 (3)C9—C101.432 (5)
Ca1—O92.331 (3)C10—C151.389 (4)
Ca1—O102.383 (3)C10—C111.417 (5)
Ca1—O132.383 (3)C11—C121.359 (5)
Ca1—O112.453 (3)C12—C131.391 (5)
Ca1—O82.456 (3)C12—H120.9300
Ca1—O72.481 (3)C13—C141.409 (5)
Ca1—H8B2.74 (4)C14—C151.393 (4)
Ca1—H9B2.77 (4)S1—O191.441 (3)
S2—O71.445 (3)S1—O201.448 (3)
S2—O61.446 (3)S1—O181.456 (3)
S2—O51.464 (3)S1—C291.769 (3)
S2—C141.768 (3)O14—C221.363 (4)
O1—C71.359 (4)O14—C301.368 (4)
O1—C151.368 (4)O15—C241.251 (4)
O2—C91.267 (4)O16—C261.344 (4)
O3—C111.351 (4)O16—H160.8200
O3—H30.8200O17—C281.345 (4)
O4—C131.340 (4)O17—H170.8200
O4—H40.8200C16—C171.375 (5)
O8—H8A0.82 (3)C16—C211.392 (5)
O8—H8B0.82 (4)C16—H16A0.9300
O9—H9A0.83 (3)C17—C181.376 (6)
O9—H9B0.82 (3)C17—H17A0.9300
O10—H10A0.82 (3)C18—C191.372 (6)
O10—H10B0.82 (3)C18—H180.9300
O11—H11B0.82 (3)C19—C201.378 (6)
O11—H11A0.82 (4)C19—H190.9300
O12—H12A0.82 (4)C20—C211.377 (5)
O12—H12B0.81 (3)C20—H200.9300
O13—H13B0.82 (3)C21—C221.474 (5)
O13—H13A0.82 (3)C22—C231.340 (5)
C1—C21.381 (5)C23—C241.435 (5)
C1—C61.403 (4)C23—H230.9300
C1—H10.9300C24—C251.446 (5)
C2—C31.372 (5)C25—C301.387 (5)
C2—H20.9300C25—C261.413 (5)
C3—C41.381 (5)C26—C271.363 (5)
C3—H3A0.9300C27—C281.393 (5)
C4—C51.380 (5)C27—H270.9300
C4—H4A0.9300C28—C291.412 (5)
C5—C61.391 (5)C29—C301.395 (4)
C5—H50.9300O21—H21B0.82 (3)
C6—C71.468 (4)O21—H21A0.83 (4)
C7—C81.354 (4)O23—H23B0.82 (4)
C8—C91.429 (5)O23—H23A0.82 (4)
C8—H80.9300
O12—Ca1—O9166.74 (12)C8—C7—C6126.7 (3)
O12—Ca1—O1079.54 (12)O1—C7—C6111.8 (3)
O9—Ca1—O1087.19 (13)C7—C8—C9120.9 (3)
O12—Ca1—O1378.35 (12)C7—C8—H8119.6
O9—Ca1—O13113.01 (13)C9—C8—H8119.6
O10—Ca1—O13142.40 (12)O2—C9—C8121.9 (3)
O12—Ca1—O1195.00 (11)O2—C9—C10121.5 (3)
O9—Ca1—O1181.03 (11)C8—C9—C10116.5 (3)
O10—Ca1—O1172.82 (10)C15—C10—C11117.6 (3)
O13—Ca1—O1179.24 (11)C15—C10—C9120.0 (3)
O12—Ca1—O882.43 (11)C11—C10—C9122.4 (3)
O9—Ca1—O894.11 (11)O3—C11—C12119.7 (3)
O10—Ca1—O874.99 (11)O3—C11—C10119.6 (3)
O13—Ca1—O8130.90 (11)C12—C11—C10120.7 (3)
O11—Ca1—O8147.62 (10)C11—C12—C13120.7 (3)
O12—Ca1—O7113.40 (10)C11—C12—H12119.6
O9—Ca1—O777.30 (9)C13—C12—H12119.6
O10—Ca1—O7142.23 (12)O4—C13—C12115.9 (3)
O13—Ca1—O775.02 (10)O4—C13—C14123.2 (3)
O11—Ca1—O7136.16 (10)C12—C13—C14120.8 (3)
O8—Ca1—O772.10 (10)C15—C14—C13117.0 (3)
O12—Ca1—H8B99.3 (5)C15—C14—S2120.0 (2)
O9—Ca1—H8B77.3 (5)C13—C14—S2122.9 (3)
O10—Ca1—H8B76.7 (10)O1—C15—C10120.3 (3)
O13—Ca1—H8B136.9 (10)O1—C15—C14116.6 (3)
O11—Ca1—H8B143.1 (10)C10—C15—C14123.1 (3)
O8—Ca1—H8B17.0 (5)O19—S1—O20111.90 (16)
O7—Ca1—H8B66.5 (10)O19—S1—O18112.13 (18)
O12—Ca1—H9B169.3 (9)O20—S1—O18112.59 (17)
O9—Ca1—H9B15.9 (7)O19—S1—C29107.48 (15)
O10—Ca1—H9B98.9 (8)O20—S1—C29107.24 (16)
O13—Ca1—H9B108.1 (10)O18—S1—C29105.01 (16)
O11—Ca1—H9B94.7 (8)C22—O14—C30120.7 (3)
O8—Ca1—H9B86.9 (9)C26—O16—H16109.5
O7—Ca1—H9B61.6 (7)C28—O17—H17109.5
H8B—Ca1—H9B70.1 (11)C17—C16—C21120.1 (3)
O7—S2—O6112.63 (17)C17—C16—H16A120.0
O7—S2—O5112.18 (16)C21—C16—H16A120.0
O6—S2—O5111.20 (18)C16—C17—C18120.5 (4)
O7—S2—C14108.38 (16)C16—C17—H17A119.7
O6—S2—C14106.78 (16)C18—C17—H17A119.7
O5—S2—C14105.20 (16)C19—C18—C17119.6 (4)
C7—O1—C15120.8 (2)C19—C18—H18120.2
C11—O3—H3109.5C17—C18—H18120.2
C13—O4—H4109.5C18—C19—C20120.3 (4)
S2—O7—Ca1141.98 (14)C18—C19—H19119.9
Ca1—O8—H8A106 (3)C20—C19—H19119.9
Ca1—O8—H8B102 (3)C21—C20—C19120.6 (4)
H8A—O8—H8B114 (5)C21—C20—H20119.7
Ca1—O9—H9A129 (3)C19—C20—H20119.7
Ca1—O9—H9B114 (3)C20—C21—C16118.9 (3)
H9A—O9—H9B114 (5)C20—C21—C22120.7 (3)
Ca1—O10—H10A117 (3)C16—C21—C22120.4 (3)
Ca1—O10—H10B127 (3)C23—C22—O14121.4 (3)
H10A—O10—H10B112 (5)C23—C22—C21126.8 (3)
Ca1—O11—H11B125 (3)O14—C22—C21111.8 (3)
Ca1—O11—H11A128 (3)C22—C23—C24121.8 (3)
H11B—O11—H11A104 (5)C22—C23—H23119.1
Ca1—O12—H12A121 (3)C24—C23—H23119.1
Ca1—O12—H12B134 (4)O15—C24—C23123.3 (3)
H12A—O12—H12B105 (5)O15—C24—C25121.3 (3)
Ca1—O13—H13B122 (3)C23—C24—C25115.4 (3)
Ca1—O13—H13A129 (4)C30—C25—C26118.1 (3)
H13B—O13—H13A109 (5)C30—C25—C24120.1 (3)
C2—C1—C6119.9 (3)C26—C25—C24121.8 (3)
C2—C1—H1120.1O16—C26—C27119.8 (3)
C6—C1—H1120.1O16—C26—C25120.0 (3)
C3—C2—C1120.7 (3)C27—C26—C25120.3 (3)
C3—C2—H2119.6C26—C27—C28120.7 (3)
C1—C2—H2119.6C26—C27—H27119.6
C2—C3—C4119.9 (4)C28—C27—H27119.6
C2—C3—H3A120.0O17—C28—C27116.5 (3)
C4—C3—H3A120.0O17—C28—C29122.3 (3)
C5—C4—C3120.3 (4)C27—C28—C29121.2 (3)
C5—C4—H4A119.9C30—C29—C28116.4 (3)
C3—C4—H4A119.9C30—C29—S1120.7 (3)
C4—C5—C6120.4 (3)C28—C29—S1122.8 (3)
C4—C5—H5119.8O14—C30—C25120.5 (3)
C6—C5—H5119.8O14—C30—C29116.2 (3)
C5—C6—C1118.8 (3)C25—C30—C29123.3 (3)
C5—C6—C7120.7 (3)H21B—O21—H21A115 (5)
C1—C6—C7120.4 (3)H23B—O23—H23A103 (5)
C8—C7—O1121.4 (3)
O6—S2—O7—Ca1102.4 (3)C13—C14—C15—O1−178.3 (3)
O5—S2—O7—Ca1−23.9 (3)S2—C14—C15—O14.8 (4)
C14—S2—O7—Ca1−139.7 (2)C13—C14—C15—C102.8 (5)
O12—Ca1—O7—S2−176.2 (2)S2—C14—C15—C10−174.1 (3)
O9—Ca1—O7—S212.1 (3)C21—C16—C17—C18−0.9 (6)
O10—Ca1—O7—S280.2 (3)C16—C17—C18—C19−0.3 (7)
O13—Ca1—O7—S2−106.3 (3)C17—C18—C19—C201.5 (7)
O11—Ca1—O7—S2−50.2 (3)C18—C19—C20—C21−1.4 (7)
O8—Ca1—O7—S2110.7 (3)C19—C20—C21—C160.2 (6)
C6—C1—C2—C30.1 (5)C19—C20—C21—C22−179.4 (4)
C1—C2—C3—C40.6 (6)C17—C16—C21—C201.0 (6)
C2—C3—C4—C5−0.6 (6)C17—C16—C21—C22−179.4 (4)
C3—C4—C5—C6−0.1 (6)C30—O14—C22—C231.6 (5)
C4—C5—C6—C10.7 (5)C30—O14—C22—C21−178.6 (3)
C4—C5—C6—C7179.9 (3)C20—C21—C22—C236.8 (6)
C2—C1—C6—C5−0.8 (5)C16—C21—C22—C23−172.7 (4)
C2—C1—C6—C7−179.9 (3)C20—C21—C22—O14−173.0 (3)
C15—O1—C7—C81.3 (5)C16—C21—C22—O147.4 (5)
C15—O1—C7—C6−178.5 (3)O14—C22—C23—C24−0.6 (5)
C5—C6—C7—C8−174.4 (3)C21—C22—C23—C24179.6 (3)
C1—C6—C7—C84.7 (5)C22—C23—C24—O15179.0 (3)
C5—C6—C7—O15.4 (4)C22—C23—C24—C25−1.2 (5)
C1—C6—C7—O1−175.5 (3)O15—C24—C25—C30−178.0 (3)
O1—C7—C8—C9−1.0 (5)C23—C24—C25—C302.1 (5)
C6—C7—C8—C9178.8 (3)O15—C24—C25—C261.0 (6)
C7—C8—C9—O2178.9 (3)C23—C24—C25—C26−178.9 (3)
C7—C8—C9—C10−0.4 (5)C30—C25—C26—O16178.1 (3)
O2—C9—C10—C15−177.9 (3)C24—C25—C26—O16−1.0 (6)
C8—C9—C10—C151.3 (5)C30—C25—C26—C27−0.8 (6)
O2—C9—C10—C111.8 (5)C24—C25—C26—C27−179.9 (4)
C8—C9—C10—C11−178.9 (3)O16—C26—C27—C28−177.2 (4)
C15—C10—C11—O3178.8 (3)C25—C26—C27—C281.6 (6)
C9—C10—C11—O3−0.9 (5)C26—C27—C28—O17177.9 (4)
C15—C10—C11—C12−0.5 (5)C26—C27—C28—C29−1.4 (6)
C9—C10—C11—C12179.8 (3)O17—C28—C29—C30−178.9 (4)
O3—C11—C12—C13−177.4 (3)C27—C28—C29—C300.3 (6)
C10—C11—C12—C131.9 (6)O17—C28—C29—S1−1.4 (6)
C11—C12—C13—O4178.1 (4)C27—C28—C29—S1177.9 (3)
C11—C12—C13—C14−1.0 (6)O19—S1—C29—C3063.6 (3)
O4—C13—C14—C15179.7 (3)O20—S1—C29—C30−56.9 (3)
C12—C13—C14—C15−1.3 (5)O18—S1—C29—C30−176.8 (3)
O4—C13—C14—S2−3.5 (5)O19—S1—C29—C28−113.8 (3)
C12—C13—C14—S2175.5 (3)O20—S1—C29—C28125.7 (3)
O7—S2—C14—C15−63.6 (3)O18—S1—C29—C285.7 (4)
O6—S2—C14—C1558.0 (3)C22—O14—C30—C25−0.6 (5)
O5—S2—C14—C15176.3 (3)C22—O14—C30—C29179.4 (3)
O7—S2—C14—C13119.7 (3)C26—C25—C30—O14179.6 (3)
O6—S2—C14—C13−118.7 (3)C24—C25—C30—O14−1.2 (5)
O5—S2—C14—C13−0.5 (4)C26—C25—C30—C29−0.3 (5)
C7—O1—C15—C10−0.3 (4)C24—C25—C30—C29178.8 (3)
C7—O1—C15—C14−179.2 (3)C28—C29—C30—O14−179.4 (3)
C11—C10—C15—O1179.2 (3)S1—C29—C30—O143.0 (4)
C9—C10—C15—O1−1.0 (5)C28—C29—C30—C250.5 (5)
C11—C10—C15—C14−2.0 (5)S1—C29—C30—C25−177.1 (3)
C9—C10—C15—C14177.8 (3)
D—H···AD—HH···AD···AD—H···A
O3—H3···O20.821.852.576 (4)148
O4—H4···O50.821.822.579 (4)153
O8—H8B···O17i0.82 (4)2.20 (3)2.934 (4)149 (4)
O8—H8A···O20ii0.82 (3)1.97 (3)2.790 (4)176 (5)
O9—H9B···O50.82 (4)1.99 (4)2.780 (4)163 (5)
O9—H9A···O23iii0.83 (3)1.92 (3)2.743 (4)175 (5)
O10—H10B···O20ii0.82 (3)2.13 (2)2.874 (4)151 (5)
O10—H10A···O220.82 (3)1.90 (3)2.715 (4)171 (5)
O11—H11B···O6iii0.82 (3)2.36 (3)3.024 (4)139 (4)
O11—H11A···O190.82 (4)2.19 (4)3.003 (4)175 (5)
O12—H12B···O15iv0.81 (3)1.98 (3)2.771 (4)165 (5)
O12—H12A···O210.82 (4)1.88 (4)2.695 (5)177 (4)
O13—H13B···O3v0.82 (4)2.05 (4)2.867 (4)174 (5)
O13—H13A···O230.82 (3)2.00 (3)2.819 (4)173 (5)
O16—H16···O150.821.832.567 (4)148
O17—H17···O180.821.802.556 (4)153
O21—H21B···O180.82 (3)2.05 (4)2.870 (4)176 (5)
O21—H21A···O22ii0.82 (3)2.01 (3)2.826 (5)173 (5)
O23—H23A···O2vi0.82 (4)2.00 (4)2.816 (4)171 (5)
O23—H23B···O60.82 (4)1.95 (4)2.755 (4)168 (5)
C12—H12···O11i0.932.553.462 (5)168
C20—H20···O8vii0.932.523.410 (5)161
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O3—H3⋯O20.821.852.576 (4)148
O4—H4⋯O50.821.822.579 (4)153
O8—H8B⋯O17i0.82 (4)2.20 (3)2.934 (4)149 (4)
O8—H8A⋯O20ii0.82 (3)1.97 (3)2.790 (4)176 (5)
O9—H9B⋯O50.82 (4)1.99 (4)2.780 (4)163 (5)
O9—H9A⋯O23iii0.83 (3)1.92 (3)2.743 (4)175 (5)
O10—H10B⋯O20ii0.82 (3)2.13 (2)2.874 (4)151 (5)
O10—H10A⋯O220.82 (3)1.90 (3)2.715 (4)171 (5)
O11—H11B⋯O6iii0.82 (3)2.36 (3)3.024 (4)139 (4)
O11—H11A⋯O190.82 (4)2.19 (4)3.003 (4)175 (5)
O12—H12B⋯O15iv0.81 (3)1.98 (3)2.771 (4)165 (5)
O12—H12A⋯O210.82 (4)1.88 (4)2.695 (5)177 (4)
O13—H13B⋯O3v0.82 (4)2.05 (4)2.867 (4)174 (5)
O13—H13A⋯O230.82 (3)2.00 (3)2.819 (4)173 (5)
O16—H16⋯O150.821.832.567 (4)148
O17—H17⋯O180.821.802.556 (4)153
O21—H21B⋯O180.82 (3)2.05 (4)2.870 (4)176 (5)
O21—H21A⋯O22ii0.82 (3)2.01 (3)2.826 (5)173 (5)
O23—H23A⋯O2vi0.82 (4)2.00 (4)2.816 (4)171 (5)
O23—H23B⋯O60.82 (4)1.95 (4)2.755 (4)168 (5)
C12—H12⋯O11i0.932.553.462 (5)168
C20—H20⋯O8vii0.932.523.410 (5)161

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .

  7 in total

1.  Calcium(II) meso-2,3-diphenylsuccinate heptahydrate

Authors: 
Journal:  Acta Crystallogr C       Date:  2000-05       Impact factor: 1.172

2.  Relaxation to flavones and flavonols in rat isolated thoracic aorta: mechanism of action and structure-activity relationships.

Authors:  E C Chan; P Pannangpetch; O L Woodman
Journal:  J Cardiovasc Pharmacol       Date:  2000-02       Impact factor: 3.105

3.  Synthesis and hypoglycemic effect of chrysin derivatives.

Authors:  J S Shin; K S Kim; M B Kim; J H Jeong; B K Kim
Journal:  Bioorg Med Chem Lett       Date:  1999-03-22       Impact factor: 2.823

4.  Behavioral characterisation of the flavonoids apigenin and chrysin.

Authors:  P Zanoli; R Avallone; M Baraldi
Journal:  Fitoterapia       Date:  2000-08       Impact factor: 2.882

5.  A short history of SHELX.

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

6.  A novel 1:1 complex of potassium mikanin-3-O-sulfate with methanol.

Authors:  R W Jiang; Z D He; P P But; Y M Chan; S C Ma; T C Mak
Journal:  Chem Pharm Bull (Tokyo)       Date:  2001-09       Impact factor: 1.645

7.  Hexaquacobalt(II) bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromene-6-sulfonate) tetrahydrate.

Authors:  Wu-Wu Li; Zun-Ting Zhang
Journal:  Acta Crystallogr C       Date:  2008-03-20       Impact factor: 1.172
  7 in total

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