Information card for entry 2205630

Structure parameters

• Formula: C20 H23 Br O2
• Calculated formula: C20 H23 Br O2
• SMILES: BrC1=C(C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C)C=O
• Title of publication: 17-Bromo-16-formyl-3-methoxyestra-1,3,5(10),16-tetraene
• Authors of publication: Masataka Watanabe; Taisuke Matsumoto; Shuntaro Mataka; Thies Thiemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o974 - o976
• a: 9.702 ± 0.003 Å
• b: 6.093 ± 0.002 Å
• c: 14.64 ± 0.005 Å
• α: 90°
• β: 100.914 ± 0.001°
• γ: 90°
• Cell volume: 849.8 ± 0.5 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes