Information card for entry 2201906

Structure parameters

• Chemical name: 16α,17α-Epoxy-20-oxopregn-5-ene-3β,21-diyl diacetate
• Formula: C25 H34 O6
• Calculated formula: C25 H34 O6
• SMILES: O([C@@H]1CC2=CC[C@@H]3[C@@H]([C@@]2(C)CC1)CC[C@]1([C@H]3C[C@H]2O[C@@]12C(=O)COC(=O)C)C)C(=O)C
• Title of publication: 16α,17α-Epoxy-20-oxopregn-5-ene-3β,21-diyl diacetate
• Authors of publication: Andrade, L. C. R.; Paixao, 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: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o299 - o301
• a: 5.988 ± 0.001 Å
• b: 10.668 ± 0.001 Å
• c: 36.511 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2332.3 ± 0.5 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: 0.0732
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes