Information card for entry 2012000

Structure parameters

• Chemical name: 16α,17α-Epoxy-20-oxopregn-5-en-3β-yl acetate
• Formula: C23 H32 O4
• Calculated formula: C23 H32 O4
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3O[C@@]23C(=O)C)C)C1)C)C(=O)C
• Title of publication: 16α,17α-Epoxy-20-oxopregn-5-en-3β-yl acetate
• Authors of publication: Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Martins, R. M. L. M.; Soares, H. I. M.; Morais, G. J. R.; Moreno, M. J. S. M.; Sá e Melo, M. L.; Campos Neves, A. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 587 - 589
• a: 7.595 ± 0.0007 Å
• b: 9.9731 ± 0.0009 Å
• c: 13.7266 ± 0.0009 Å
• α: 90°
• β: 98.967 ± 0.006°
• γ: 90°
• Cell volume: 1027.02 ± 0.15 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: 0.059
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes