Information card for entry 2224962

Structure parameters

• Chemical name: 5α-Pregna-1,20-dien-3-one
• Formula: C21 H30 O
• Calculated formula: C21 H30 O
• SMILES: C1=CC(=O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C=C)C
• Title of publication: 5α-Pregna-1,20-dien-3-one
• Authors of publication: Chen, Guang-ying; Wei, Mei-Yan; Tan, Ni; Liu, Zhen; Yang, Rui-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o351
• a: 7.2619 ± 0.0013 Å
• b: 10.998 ± 0.002 Å
• c: 21.964 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1754.2 ± 0.5 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: 0.0679
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes