Information card for entry 2205434

Structure parameters

• Chemical name: 21-Acetoxy-17α-4-pregnene-3,20-dione
• Formula: C23 H32 O4
• Calculated formula: C23 H32 O4
• SMILES: C1CC(=O)C=C2CC[C@H]3[C@H]([C@]12C)CC[C@@]1([C@@H]3CC[C@H]1C(=O)COC(=O)C)C
• Title of publication: 21-Acetoxy-17α-4-pregnene-3,20-dione
• Authors of publication: Raja Dey; S. Chanda; A. Pal; S. Roychowdhury
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o980 - o982
• a: 7.59 ± 0.002 Å
• b: 12.098 ± 0.003 Å
• c: 22.228 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2041.1 ± 0.8 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: 0.0554
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes