Information card for entry 2207267

Structure parameters

• Chemical name: 3-Hydroxy-17-oxoestra-3,5-dien-3-yl acetate
• Formula: C20 H26 O3
• Calculated formula: C20 H26 O3
• SMILES: O(C1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CCC1=O)C)C(=O)C
• Title of publication: 3-Hydroxy-17-oxoestra-3,5-dien-3-yl acetate
• Authors of publication: Chun-Nian Xia; Wei-Xiao Hu; Wei Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3754 - o3756
• a: 6.334 ± 0.0016 Å
• b: 12.384 ± 0.003 Å
• c: 21.911 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.7 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1359
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes