Information card for entry 2228620

Structure parameters

• Chemical name: (20<i>S</i>)-20-Acetoxy-4-pregnene-3,16-dione
• Formula: C23 H32 O4
• Calculated formula: C23 H32 O4
• SMILES: CC(=O)O[C@@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• Title of publication: (20<i>S</i>)-20-Acetoxy-4-pregnene-3,16-dione from <i>Commiphora wightii</i>
• Authors of publication: Yousuf, Sammer; Ahmed, Rida; Ali, Zulfiqar; Choudhary, M. Iqbal; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3301
• a: 8.2802 ± 0.0004 Å
• b: 8.6819 ± 0.0005 Å
• c: 14.1363 ± 0.0007 Å
• α: 94.13 ± 0.001°
• β: 97.028 ± 0.001°
• γ: 90.603 ± 0.001°
• Cell volume: 1005.78 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes