Information card for entry 2007970

Structure parameters

• Common name: 5β-androstan-3,17-dione
• Chemical name: 5β-androstan-3,17-dione
• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: C1CC(=O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C
• Title of publication: 5β-Androstan-3,17-dione
• Authors of publication: Addlagatta Anthony; Mariusz Jaskolski; Ashwini Nangia; Gautam R. Desiraju
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1898 - 1900
• a: 7.9475 ± 0.0005 Å
• b: 8.3767 ± 0.0007 Å
• c: 25.019 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.084
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No