Information card for entry 2005636

Structure parameters

• Chemical name: 4-androsten-17beta-yl acetate-3-one
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)C
• Title of publication: Three Testosterone Derivatives
• Authors of publication: Böcskei, Z.; Gérczei, T.; Bodor, A.; Schwartz, R.; Náray-Szabó, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2899 - 2903
• a: 12.801 ± 0.004 Å
• b: 18.168 ± 0.004 Å
• c: 7.866 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1829.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1942
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.1746
• Weighted residual factors for significantly intense reflections: 0.114
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.302
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No