Information card for entry 2005466

Structure parameters

• Formula: C27 H48 O6
• Calculated formula: C28 H42 O6
• SMILES: OCC.COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• Title of publication: 3α,7α,12α-Trihydroxy-5β-cholan-24-oic Acid Methyl Ester Ethanolate (Methyl Cholate Ethanolate)
• 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: 2500 - 2502
• a: 25.483 ± 0.004 Å
• b: 8.0133 ± 0.0019 Å
• c: 15.339 ± 0.004 Å
• α: 90°
• β: 121.581 ± 0.014°
• γ: 90°
• Cell volume: 2668.4 ± 1.1 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.19
• Weighted residual factors for significantly intense reflections: 0.19
• Goodness-of-fit parameter for all reflections: 1.101
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No