Information card for entry 1551083

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O[C@@H]1C(Cc2ccccc2)([C@H](O)CC1)C
• Title of publication: Desymmetrization of cyclic 1,3-diketones via Ir-catalyzed hydrogenation: an efficient approach to cyclic hydroxy ketones with a chiral quaternary carbon
• Authors of publication: Gong, Quan; Wen, Jialin; Zhang, Xumu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.9109 ± 0.0007 Å
• b: 9.9938 ± 0.0009 Å
• c: 8.2507 ± 0.0008 Å
• α: 90°
• β: 92.496 ± 0.005°
• γ: 90°
• Cell volume: 569.3 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.041
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No