Information card for entry 2206736

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 ų
• 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 Fobs: Yes