Information card for entry 1548227

Structure parameters

• Formula: C18 H22 O5
• Calculated formula: C18 H22 O5
• SMILES: O(c1c2c(c(c(OC)c1OC)C)C[C@@H]1O[C@H]2C[C@H]1C(=O)C=C)C.O(c1c2c(c(c(OC)c1OC)C)C[C@H]1O[C@@H]2C[C@@H]1C(=O)C=C)C
• Title of publication: Tandem C-H oxidation/cyclization/rearrangement and its application to asymmetric syntheses of (-)-brussonol and (-)-przewalskine E
• Authors of publication: Zhi-Wei Jiao; Yong-Qiang Tu; Qing Zhang; Wen-Xing Liu; Shu-Yu Zhang; Shao-Hua Wang; Fu-Min Zhang; Sen Jiang
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7332
• a: 8.7788 ± 0.001 Å
• b: 9.8167 ± 0.0013 Å
• c: 10.4098 ± 0.0011 Å
• α: 104.353 ± 0.011°
• β: 109.179 ± 0.01°
• γ: 98.133 ± 0.01°
• Cell volume: 796.13 ± 0.19 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.05
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No