Information card for entry 2204476

Structure parameters

• Chemical name: 17-butyl-16,17a-dioxo-17-aza-D-homoestra-1,3,5(10)-trien-3-yl acetate
• Formula: C24 H31 N O4
• Calculated formula: C24 H31 N O4
• SMILES: O=C1N(C(=O)[C@]2(CC[C@H]3[C@@H](CCc4cc(OC(=O)C)ccc34)[C@@H]2C1)C)CCCC
• Title of publication: 17-Butyl-16,17a-dioxo-17-aza-<small>D</small>-homoestra-1,3,5(10)-trien-3-yl acetate
• Authors of publication: Hema, R.; Parthasarathi, V.; Ranju Gupta; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2002 - o2004
• a: 9.7793 ± 0.0004 Å
• b: 11.3997 ± 0.0004 Å
• c: 19.147 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2134.53 ± 0.14 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0664
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1236
• 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