Information card for entry 2008382

Structure parameters

• Chemical name: (25R)-3beta-bromo-6beta-acetoxy-5alfa-spirostan-23-one
• Formula: C29 H43 Br O5
• Calculated formula: C29 H43 Br O5
• SMILES: Br[C@H]1CC[C@]2([C@H](C1)[C@H](OC(=O)C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1O[C@@]3(OC[C@@H](CC3=O)C)[C@H]([C@H]21)C)C)C
• Title of publication: (25<i>R</i>)-6β-Acetoxy-3β-bromo-5α-spirostan-23-one
• Authors of publication: Héctor Novoa de Armas; Norbert M. Blaton; Oswald M. Peeters; Camiel J. De Ranter; Ramón Pomés Hernández; Martín A. Iglesias Arteagas; Roxana Pérez Gil; Francisco Coll Manchado
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 601 - 603
• a: 9.2654 ± 0.0012 Å
• b: 10.6629 ± 0.0014 Å
• c: 27.703 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2736.9 ± 0.6 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: 0.081
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No