Information card for entry 2005737

Structure parameters

• Chemical name: 9α-fluoro-11β-hydroxy-21-methoxy-16α-methyl-pregna-1,4-diene-3,20,21-trione
• Formula: C23 H29 F O5
• Calculated formula: C23 H29 F O5
• SMILES: COC(=O)C(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• Title of publication: A Corticosteroid Ester
• Authors of publication: Negriolli, J.; Evain, M.; André, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3102 - 3104
• a: 7.7176 ± 0.0016 Å
• b: 17.328 ± 0.004 Å
• c: 7.8162 ± 0.0015 Å
• α: 90°
• β: 93.62 ± 0.016°
• γ: 90°
• Cell volume: 1043.2 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.059
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for all reflections: 1.421
• Goodness-of-fit parameter for significantly intense reflections: 1.421
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No