Information card for entry 2100217

Structure parameters

• Formula: C24 H34 O5
• Calculated formula: C24 H34 O5
• SMILES: C1CC(=O)C[C@H]2CC(=O)[C@@H]3[C@@H]([C@@]12C)CC(=O)[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C
• Title of publication: Hydrogen-bonded aggregations of oxo-cholic acids
• Authors of publication: Bertolasi, Valerio; Ferretti, Valeria; Pretto, Loretta; Fantin, Giancarlo; Fogagnolo, Marco; Bortolini, Olga
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: 346 - 356
• a: 12.0863 ± 0.0003 Å
• b: 6.8301 ± 0.0002 Å
• c: 13.1153 ± 0.0004 Å
• α: 90°
• β: 101.138 ± 0.001°
• γ: 90°
• Cell volume: 1062.28 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0553
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No