Information card for entry 1551082

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: O[C@H]1[C@@](Cc2ccccc2)(C(=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: 6.2989 ± 0.0003 Å
• b: 10.0377 ± 0.0005 Å
• c: 17.5539 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1109.87 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 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: 0.0269
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No