Information card for entry 2206716

Structure parameters

• Chemical name: 17-Butyl-3-methoxy-17-aza-D-homoestra-1,3,5(10)-triene-16,17a-dione
• Formula: C23 H31 N O3
• Calculated formula: C23 H31 N O3
• SMILES: O=C1N(C(=O)[C@]2(CC[C@H]3[C@@H](CCc4cc(OC)ccc34)[C@@H]2C1)C)CCCC
• Title of publication: (8<i>R</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>)-17-Butyl-3-methoxy-17-aza-<i>D</i>-homoestra-1,3,5(10)-triene-16,17a-dione
• Authors of publication: Hema, R.; Parthasarathi, V.; Ranju, Bansal; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3098 - o3100
• a: 5.9243 ± 0.0001 Å
• b: 11.0968 ± 0.0003 Å
• c: 30.2328 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1987.53 ± 0.08 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes