Information card for entry 4509939

Structure parameters

• Formula: C24 H40 O5
• Calculated formula: C24 O5
• SMILES: O[C@@H]1C[C@@H]2C[C@@H](CC[C@@]2([C@@H]2[C@@H]1[C@H]1[C@]([C@@H](O)C2)([C@H](CC1)[C@H](C)CCC(=O)O)C)C)O
• Title of publication: Hydrophobic Tetramer Structures of Cholic Acid
• Authors of publication: Wang, Xudong; Li, Chenxi; Duan, Yueqin; Lu, Yan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 23
• a: 40.334 ± 0.005 Å
• b: 7.7289 ± 0.0009 Å
• c: 15.6202 ± 0.0018 Å
• α: 90°
• β: 90.602 ± 0.003°
• γ: 90°
• Cell volume: 4869.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.382
• Residual factor for significantly intense reflections: 0.3699
• Weighted residual factors for significantly intense reflections: 0.7092
• Weighted residual factors for all reflections included in the refinement: 0.7275
• Goodness-of-fit parameter for all reflections included in the refinement: 3.241
• Diffraction radiation wavelength: 0.8856 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No