Information card for entry 2200140

Structure parameters

• Formula: C18 H21 F O2
• Calculated formula: C18 H21 F O2
• SMILES: F[C@@H]1[C@H]2[C@@H](C=CC3=CC(=O)CC[C@H]23)[C@H]2[C@](C1)(C(=O)CC2)C
• Title of publication: 3,17-Dioxo-11-fluoroandrosta-4,6-diene
• Authors of publication: Uerdingen, Marc; Schürmann, Markus; Preut, Hans; Krause, Norbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o106 - o107
• a: 9.4058 ± 0.0005 Å
• b: 7.7654 ± 0.0004 Å
• c: 10.2125 ± 0.0006 Å
• α: 90°
• β: 94.349 ± 0.003°
• γ: 90°
• Cell volume: 743.77 ± 0.07 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 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: 0.094
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes