Information card for entry 2007477

Structure parameters

• Chemical name: the cholic acid methanol-water inclusion complex
• Formula: C25 H46 O7
• Calculated formula: C25 H46 O7
• SMILES: C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O)O)O.CO.O
• Title of publication: The Cholic Acid-Methanol-Water Inclusion Complex
• Authors of publication: Volkov, Anatoly; Huizhe, Zhu; Shuncheng, Liu; White, Mark A.; Coppens, Philip
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: IUC9800026
• a: 15.311 ± 0.001 Å
• b: 11.41 ± 0.001 Å
• c: 14.561 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2543.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No