Information card for entry 7224722

Structure parameters

• Formula: C12 H13 F O4
• Calculated formula: C12 H13 F O4
• SMILES: Fc1ccc(cc1)C(=O)C[C@@H](O)C(=O)OCC
• Title of publication: Asymmetric Transfer Hydrogenation of γ-aryl α, γ-dioxo-butyric acid esters
• Authors of publication: Mo, Yuanzhao; Nie, HuiFang; Lei, Yang; Zhang, Dongxu; Li, XiaoYe; Wang, QiaoFeng; zhang, shengyong
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.059 ± 0.005 Å
• b: 10.704 ± 0.012 Å
• c: 11.363 ± 0.012 Å
• α: 90°
• β: 101.62 ± 0.02°
• γ: 90°
• Cell volume: 602.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1518
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No