Information card for entry 2004116

Structure parameters

• Chemical name: 9α-fluoro-11β-hydroxy-16α-methylandrosta-1,4-diene-3,17-dione 2-butynoate
• Formula: C24 H27 F O4
• Calculated formula: C24 H27 F O4
• SMILES: F[C@]12[C@@H](CCC3=CC(=O)C=C[C@]13C)[C@H]1[C@](C[C@@H]2OC(=O)C#CC)(C(=O)[C@@H](C1)C)C
• Title of publication: 9α-Fluoro-16α-methyl-3,17-dioxoandrosta-1,4-dien-11β-yl 2-Butynoate
• Authors of publication: Brock, C. P.; Song, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2437 - 2439
• a: 7.6922 ± 0.0005 Å
• b: 14.1688 ± 0.0008 Å
• c: 19.3663 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0908
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.0897
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No