Information card for entry 2005468

Structure parameters

• Chemical name: Sodium 3α,7α,12α-Trihydroxy-5β-cholan-24-oate 2-Propanolate
• Formula: C27 H47 Na O6
• Calculated formula: C27 H47 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](CCC(=O)[O-])C)C)O)O)O.[Na+].OC(C)C
• 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: 10.466 ± 0.002 Å
• b: 7.6364 ± 0.0019 Å
• c: 17.197 ± 0.002 Å
• α: 90°
• β: 90.37 ± 0.012°
• γ: 90°
• Cell volume: 1374.4 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.205
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections: 0.205
• Weighted residual factors for significantly intense reflections: 0.134
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.216
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No