Information card for entry 2205059

Structure parameters

• Common name: 16α,17-Epoxypregn-4-ene-3,11,20-trione
• Chemical name: 17-acetyl-10,13-dimethyl-1,2,6,7,9,10,12,13,14,15,16, 17-dodecahydro-8H-20-oxa-cyclopropa[16,17]cyclopenta[a]phenanthrene-3,11-dione
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@H]1O[C@@]21C(=O)C)C)C
• Title of publication: 16α,17-Epoxypregn-4-ene-3,11,20-trione
• Authors of publication: Nie, Qiang; Wang, Jingkang; Wang, Shi; Zhang, Meijing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o398 - o399
• a: 7.5364 ± 0.0012 Å
• b: 9.9 ± 0.0016 Å
• c: 23.288 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1737.5 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes