Information card for entry 4025932

Structure parameters

• Formula: C17 H24 O5
• Calculated formula: C17 H24 O5
• SMILES: O(C)c1ccc2c(c1)CC[C@@]1(O)[C@]2(O)CC[C@@H]2[C@H]1COC2.O.O(C)c1ccc2c(c1)CC[C@]1(O)[C@@]2(O)CC[C@H]2[C@@H]1COC2.O
• 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: 10.137 ± 0.009 Å
• b: 7.272 ± 0.007 Å
• c: 20.597 ± 0.019 Å
• α: 90°
• β: 99.252 ± 0.011°
• γ: 90°
• Cell volume: 1499 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No