Information card for entry 4025930

Structure parameters

• Formula: C22 H30 Br N O3
• Calculated formula: C22 H30 Br N O3
• SMILES: Brc1ccc(cc1)NC(=O)OC[C@H]1[C@@H]2CC[C@]3([C@H]1CO2)CCC[C@@H]3C(C)C.Brc1ccc(cc1)NC(=O)OC[C@@H]1[C@H]2CC[C@@]3([C@@H]1CO2)CCC[C@H]3C(C)C
• Title of publication: Formal Total Synthesis of (\±)-Estrone via the Furano Diene Approach
• Authors of publication: Ya-Ping Xue; Wei-Dong Z. Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 57 - 64
• a: 6.464 ± 0.0009 Å
• b: 12.269 ± 0.0017 Å
• c: 13.6975 ± 0.0018 Å
• α: 83.627 ± 0.007°
• β: 81.274 ± 0.007°
• γ: 79.7 ± 0.008°
• Cell volume: 1052.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No