Information card for entry 2008387

Structure parameters

• Chemical name: Methyl-4β-bromine-7α-cathyloxy-3-oxo-5β-cholanoate
• Formula: C28 H43 Br O6
• Calculated formula: C28 H40 Br O6
• Title of publication: Methyl 4β-bromo-7α-cathyloxy-3-oxo-5β-cholanoate
• Authors of publication: Héctor Novoa de Armas; Norbert M. Blaton; Oswald M. Peeters; Camiel J. De Ranter; Ramón Pomés Hernández; Francisco Coll Manchado; Roxana Pérez Gil
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 599 - 601
• a: 7.7585 ± 0.0005 Å
• b: 15.606 ± 0.001 Å
• c: 22.8759 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2769.8 ± 0.3 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: 0.054
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No