Information card for entry 2200461

Structure parameters

• Chemical name: 16α-Hydroxy-20-oxopregn-5-en-3β-yl-acetate
• Formula: C23 H34 O4
• Calculated formula: C23 H34 O4
• SMILES: [C@H]12[C@H]([C@H]3[C@](CC2)([C@@H](C(=O)C)[C@H](O)C3)C)CC=C2[C@]1(C)CC[C@H](OC(=O)C)C2
• Title of publication: 16α-Hydroxy-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.; Moreno, M. J. S. 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: 7
• Pages of publication: o571 - o573
• a: 12.11 ± 0.009 Å
• b: 6.084 ± 0.003 Å
• c: 15.024 ± 0.011 Å
• α: 90°
• β: 109.54 ± 0.11°
• γ: 90°
• Cell volume: 1043.2 ± 1.4 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: 0.0925
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes