Information card for entry 2206715

Structure parameters

• Chemical name: 17-Butyl-16,17a-dioxo-17-aza-D-homoestra-1,3,5(10)-trien-3-ol
• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: O=C1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C(=O)N1CCCC)C
• Title of publication: (8<i>R</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>)-17-Butyl-16,17a-dioxo-17-aza-<i>D</i>-homoestra-1,3,5(10)-trien-3-ol
• 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: o3095 - o3097
• a: 6.2505 ± 0.0002 Å
• b: 13.3718 ± 0.0004 Å
• c: 22.9703 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1919.87 ± 0.1 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: 0.066
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes