Information card for entry 1548228

Structure parameters

• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: O1Cc2ccccc2C[C@@H]1[C@](O)(C(=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: 15.2428 ± 0.0011 Å
• b: 15.4175 ± 0.0016 Å
• c: 21.1538 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4971.3 ± 0.7 ų
• Cell temperature: 298.06 ± 0.14 K
• Ambient diffraction temperature: 298.06 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No