Information card for entry 2013269

Structure parameters

• Chemical name: 9-α-fluoro-16-α-methyl-3,11-dioxoandrosta-1,4-diene-17β- carboxylic acid
• Formula: C23 H29 F O6
• Calculated formula: C23 H29 F O6
• SMILES: F[C@]12[C@@H](CCC3=CC(=O)C=C[C@]13C)[C@H]1[C@](CC2=O)([C@H]([C@@H](C1)C)C(=O)O)C.C(=O)(C)O
• Title of publication: 9α-Fluoro-16α-methyl-3,11-dioxoandrosta-1,4-diene-17β-carboxylic acid: catemeric hydrogen bonding and acetic acid solvation in a steroidal keto acid related to dexamethasone
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o274 - o276
• a: 12.823 ± 0.003 Å
• b: 11.269 ± 0.004 Å
• c: 15.407 ± 0.004 Å
• α: 90°
• β: 102.86 ± 0.015°
• γ: 90°
• Cell volume: 2170.5 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes