Information card for entry 2218273

Structure parameters

• Chemical name: 17α-Ethynyl-3-methoxyestra-1,3,5(10),9(11)-tetraen-17-ol
• Formula: C21 H24 O2
• Calculated formula: C21 H24 O2
• SMILES: O(c1ccc2c(c1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@@]2(O)C#C)C)C
• Title of publication: 17α-Ethynyl-3-methoxyestra-1,3,5(10),9(11)-tetraen-17-ol
• Authors of publication: Li, Hongqi; Song, Yanxi; Ge, Fengyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o783
• a: 7.3773 ± 0.0006 Å
• b: 10.743 ± 0.0009 Å
• c: 21.2555 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1684.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes