Information card for entry 2005467

Structure parameters

• Chemical name: Sodium 3α,7α,12α-Trihydroxy-5β-cholan-24-oate Methanolate
• Formula: C25 H43 Na O6
• Calculated formula: C25 H43 Na O6
• 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.[Na+].CO
• Title of publication: Sodium Cholate Methanolate and Sodium Cholate 2-Propanolate
• Authors of publication: Wahle, M. C.; Byrn, S. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2495 - 2499
• a: 7.793 ± 0.006 Å
• b: 15.72 ± 0.009 Å
• c: 20.514 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.099
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.156
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No