Information card for entry 4025929

Structure parameters

• Formula: C17 H22 O3
• Calculated formula: C17 H22 O3
• SMILES: O(c1cc2c(cc1)[C@@H]1[C@]3(OC[C@H]([C@@H]3CO)CC1)CC2)C.O(c1cc2c(cc1)[C@H]1[C@@]3(OC[C@@H]([C@H]3CO)CC1)CC2)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: 5.4774 ± 0.0011 Å
• b: 9.2965 ± 0.0018 Å
• c: 13.809 ± 0.003 Å
• α: 101.285 ± 0.003°
• β: 96.906 ± 0.003°
• γ: 92.077 ± 0.003°
• Cell volume: 683.3 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No