Information card for entry 2201441

Structure parameters

• Chemical name: 20-Oxopregn-5-ene-3β,16α-diyl diacetate
• Formula: C25 H36 O5
• Calculated formula: C25 H36 O5
• SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@@H]2C(=O)C)OC(=O)C)C)C1)C
• Title of publication: 20-Oxopregn-5-ene-3β,16α-diyl diacetate
• Authors of publication: Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Cruz Silva, M. 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: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o898 - o900
• a: 14.892 ± 0.002 Å
• b: 9.375 ± 0.003 Å
• c: 17.119 ± 0.007 Å
• α: 90°
• β: 99.18 ± 0.02°
• γ: 90°
• Cell volume: 2359.4 ± 1.3 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: 0.0474
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes