Information card for entry 2208119

Structure parameters

• Chemical name: 17-allyl-16,17a-dioxo-17-aza-D-homoestra-1,3,5(10)-trien-3-ol
• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)N(C2=O)CC=C)C
• Title of publication: 17-Allyl-16,17a-dioxo-17-aza-<small>D</small>-homoestra-1,3,5(10)-trien-3-ol
• Authors of publication: Hema, R.; Parthasarathi, V.; Ranju Bansal; Ravikumar, K.; Sridhar, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o653 - o655
• a: 7.8071 ± 0.0008 Å
• b: 12.0975 ± 0.0012 Å
• c: 18.312 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1729.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes