Information card for entry 1548226

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: O=C([C@@]1([C@@H]2O[C@@H](c3c(cccc3)C2)C1)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: 7.2978 ± 0.0006 Å
• b: 6.7046 ± 0.0003 Å
• c: 11.4419 ± 0.0007 Å
• α: 90°
• β: 90.391 ± 0.005°
• γ: 90°
• Cell volume: 559.83 ± 0.06 ų
• Cell temperature: 295.4 ± 0.1 K
• Ambient diffraction temperature: 295.4 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No