Information card for entry 4025931

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@@H]3[C@H](CCC[C@]13OC2)C(C)C.Brc1ccc(cc1)NC(=O)OC[C@@H]1[C@H]2CC[C@H]3[C@@H](CCC[C@@]13OC2)C(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: 14.528 ± 0.002 Å
• b: 13.544 ± 0.002 Å
• c: 21.691 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4268.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No