Information card for entry 7129926

Structure parameters

• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O=C(O)[C@H]1Oc2c(cccc2)[C@@H](O)C1
• Title of publication: Facile access to chiral chromanone-2-carboxylic acids enabled by Rhodium-catalyzed chemo- and enantioselective hydrogenation
• Authors of publication: Nie, Zhuang; Liu, Song; Wang, Tonglin; Shen, Zhanhong; Nie, Huifang; Xi, Jiayue; Zhang, Dongxu; Zheng, Xiao Hui; Zhang, Shengyong; Yao, Lin
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.4217 ± 0.0016 Å
• b: 5.7877 ± 0.0007 Å
• c: 12.7894 ± 0.0017 Å
• α: 90°
• β: 104.031 ± 0.004°
• γ: 90°
• Cell volume: 892 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.029
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No