Crystallography Open Database

Information card for entry 2206736

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Structure parameters

Chemical name	(3S,16S,20R,22R,24S*)-3,22,25-Trihydroxy-16,24:20,24-diepoxycholest- 5-en-3-yl acetate methanol solvate
Formula	C30 H48 O7
Calculated formula	C30 H48 O7
SMILES	O([C@@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@@]2([C@@H]3C[C@H]3O[C@]4(O[C@]([C@@H]23)(C)[C@@H](O)C4)C(O)(C)C)C)C1)C)C(=O)C.OC
Title of publication	(3<i>S</i>,16<i>S</i>,20<i>R</i>,22<i>R</i>,24<i>S</i>*)-3,22,25-Trihydroxy-16,24:20,24-diepoxycholest-5-en-3-yl acetate methanol solvate
Authors of publication	Zhang, Wen; Yao, Guang-Min; Guo, Yue-Wei
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o2884 - o2886
a	8.6596 ± 0.0017 Å
b	22.247 ± 0.004 Å
c	15.891 ± 0.003 Å
α	90°
β	105.314 ± 0.003°
γ	90°
Cell volume	2952.7 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1868
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	0.769
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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