Information card for entry 2006804

Structure parameters

• Chemical name: Methyl 3β-bromine-7α-hydroxy-5β-cholan-24-oate
• Formula: C25 H41 Br O3
• Calculated formula: C25 H41 Br O3
• SMILES: Br[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)OC)C)O)C
• Title of publication: Methyl 3β-Bromine-7α-hydroxy-5β-cholan-24-oate
• Authors of publication: Dago Morales, Angel; Pomés Hernández, Ramón; Coll Manchado, Francisco; Pérez Gil, Roxana; Punte, Graciela; Echeverría, Gustavo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1881 - 1883
• a: 7.641 ± 0.003 Å
• b: 16.534 ± 0.001 Å
• c: 18.569 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2345.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2017
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1271
• Weighted residual factors for significantly intense reflections: 0.0771
• Goodness-of-fit parameter for all reflections: 1.169
• Goodness-of-fit parameter for significantly intense reflections: 1.169
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No