Information card for entry 2204658

Structure parameters

• Chemical name: 16α,17-epoxy-4-pregnene-3,20-dione
• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: O=C1C=C2CC[C@H]3[C@@H]4C[C@H]5O[C@]5([C@]4(CC[C@@H]3[C@]2(CC1)C)C)C(=O)C
• Title of publication: 16α,17-Epoxy-4-pregnene-3,20-dione
• Authors of publication: Shi Wang; Yongli Wang; Qiang Nie; Lina Zhou; Jiehua Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2337 - o2338
• a: 7.3357 ± 0.0001 Å
• b: 12.1537 ± 0.0002 Å
• c: 20.3204 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811.68 ± 0.04 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: 0.0774
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes