Information card for entry 2007907

Structure parameters

• Chemical name: 17α-Acetoxy-6-bromo-16β-methylpregna-4,6-diene-3,20-dione
• Formula: C24 H31 Br O4
• Calculated formula: C24 H31 Br O4
• SMILES: BrC1=C[C@@H]2[C@@H]([C@]3(CCC(=O)C=C13)C)CC[C@]1([C@H]2C[C@@H]([C@]1(OC(=O)C)C(=O)C)C)C
• Title of publication: 17α-Acetoxy-6-bromo-16β-methylpregna-4,6-diene-3,20-dione
• Authors of publication: Soriano-García, Manuel; Hernández-Ortega, Simón; Bratoeff, Eugene; Flores, Gregoria; Ramírez, Elena
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 2022 - 2024
• a: 7.185 ± 0.001 Å
• b: 15.46 ± 0.001 Å
• c: 10.254 ± 0.001 Å
• α: 90°
• β: 97.41 ± 0.007°
• γ: 90°
• Cell volume: 1129.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No