Information card for entry 2204885

Structure parameters

• Chemical name: 17-allyl-16,17a-dioxo-17-aza-D-homoestra-1,3,5(10)-trien-3-yl acetate
• Formula: C23 H27 N O4
• Calculated formula: C23 H27 N O4
• SMILES: O=C1N(C(=O)[C@]2(CC[C@H]3[C@@H](CCc4cc(OC(=O)C)ccc34)[C@@H]2C1)C)CC=C
• Title of publication: 17-Allyl-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 Bansal; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o160 - o162
• a: 9.3546 ± 0.0002 Å
• b: 10.7074 ± 0.0002 Å
• c: 19.9204 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1995.3 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes