Information card for entry 2005378

Structure parameters

• Chemical name: 16β-fluoro-17aβ-(4-nitroanilino)-3-methoxy-D-homoestra-1,3,5(10)-triene
• Formula: C26 H31 F N2 O3
• Calculated formula: C26 H31 F N2 O3
• SMILES: F[C@H]1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]2([C@H](C1)Nc1ccc(cc1)N(=O)=O)C
• Title of publication: A Fluorinated <small>D</small>-Homoestrone Derivative
• Authors of publication: Noltemeyer, M.; Tietze, L. F.; Wölfling, J.; Frank, É.; Schneider, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2258 - 2259
• a: 8.55 ± 0.001 Å
• b: 12.189 ± 0.001 Å
• c: 20.979 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2186.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.0967
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No