Information card for entry 2200205

Structure parameters

• Chemical name: 5α-androst-3-en-one
• Formula: C19 H28 O
• Calculated formula: C19 H28 O
• SMILES: [C@@]12([C@@H]3[C@H]([C@H]4[C@](CC3)(C(=O)CC4)C)CC[C@H]2C=CCC1)C
• Title of publication: 5α-Androst-3-en-17-one
• Authors of publication: Paixão, J. A.; Andrade, L. C. R.; de Almeida, M. J.; Tavares da Silva, E. J.; Fernandes Roleira, F. M.; Sá e Melo, M. L.; Campos Neves, A. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o189 - o191
• a: 6.451 ± 0.003 Å
• b: 9.2109 ± 0.0009 Å
• c: 26.558 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1578.1 ± 0.9 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: 0.0675
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes