Information card for entry 2231258

Structure parameters

• Chemical name: (<i>Z</i>)-3α-(1,3-Dioxoisoindolin-2-yl)-17(20)-pregnene
• Formula: C29 H37 N O2
• Calculated formula: C29 H37 N O2
• SMILES: O=C1N([C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC/C3=C/C)C)C)C(=O)c2c1cccc2
• Title of publication: (<i>Z</i>)-3α-(1,3-Dioxoisoindolin-2-yl)-17(20)-pregnene
• Authors of publication: Qi, Yue; Qin, Nan; Duan, Hong-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2065
• a: 7.5895 ± 0.001 Å
• b: 31.355 ± 0.003 Å
• c: 9.8912 ± 0.0012 Å
• α: 90°
• β: 93.056 ± 0.006°
• γ: 90°
• Cell volume: 2350.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes