Information card for entry 2006338

Structure parameters

• Chemical name: 3β,4β-Epoxy-5β-androstan-17-one'
• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: C1C[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@@H]([C@@]13C)CC[C@]1([C@H]4CCC1=O)C)O2
• Title of publication: 3β,4β-Epoxy-5β-androstan-17-one
• Authors of publication: Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J.; Tavares da Silva, E. J.; Sá e Melo, M. L.; Campos Neves, A. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 938 - 940
• a: 12.041 ± 0.002 Å
• b: 10.731 ± 0.002 Å
• c: 13.011 ± 0.002 Å
• α: 90°
• β: 106.49 ± 0.02°
• γ: 90°
• Cell volume: 1612 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.0872
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No