Information card for entry 2200005

Structure parameters

• Common name: Cyproterone
• Chemical name: 6-chloro-1,2-dihydro-17-hydroxy-3'H-cyclopropa[a]pregna-1,4,6-triene- 3,20-dione
• Formula: C22 H27 Cl O3
• Calculated formula: C22 H27 Cl O3
• SMILES: ClC1=C[C@@H]2[C@@H]([C@]3([C@@H]4[C@H](C(=O)C=C13)C4)C)CC[C@]1([C@H]2CC[C@]1(O)C(=O)C)C
• Title of publication: Cyproterone and a comparison with its acetate ester
• Authors of publication: de Ruyck, Jérôme; Henry de Hassonville, Sandrine; Liégeois, Jean-François; Wouters, Johan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3576 - o3578
• a: 6.388 ± 0.001 Å
• b: 14.182 ± 0.002 Å
• c: 21.107 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.2 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes