Information card for entry 2008501

Structure parameters

• Chemical name: (25R)-3β-Bromo-5α-spirostan-6,23-dione
• Formula: C27 H39 Br O4
• Calculated formula: C27 H39 Br O4
• SMILES: Br[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(C(=O)C[C@H](CO2)C)O1)C)C
• Title of publication: (25<i>R</i>)-3β-Bromo-5α-spirostan-6,23-dione
• Authors of publication: Angel Dago Morales; Santiago García-Granda; Martín Andrés Iglesias-Arteaga; Francisco Coll-Manchado
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: IUC9900042
• a: 10.361 ± 0.01 Å
• b: 13.044 ± 0.01 Å
• c: 18.806 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2542 ± 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: 0.305
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes