Information card for entry 7224723

Structure parameters

• Formula: C13 H16 O5
• Calculated formula: C13 H16 O5
• SMILES: O(C)c1ccc(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: 5.0181 ± 0.0011 Å
• b: 11.253 ± 0.002 Å
• c: 22.901 ± 0.005 Å
• α: 90°
• β: 90.618 ± 0.004°
• γ: 90°
• Cell volume: 1293.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0868
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No