Information card for entry 1559215

Structure parameters

• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: C1(=O)C(C(=O)c2ccccc2c2ccccc2O1)C
• Title of publication: Anodic Oxidation Triggered Divergent 1,2- and 1,4-Group Transfer Reactions of β-Hydroxycarboxylic Acids Enabled by Electrochemical Regulation
• Authors of publication: Zhang, Zhenxing; Zhang, Lei; Zhang, Xianhao; Yang, Jianxin; Yin, Yunxing; Jiang, Yangye; Zeng, Cheng-Chu; Lu, Gang; Yang, Yang; Mo, Fanyang
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.0221 ± 0.0002 Å
• b: 11.806 ± 0.0003 Å
• c: 13.2172 ± 0.0003 Å
• α: 90°
• β: 102.032 ± 0.002°
• γ: 90°
• Cell volume: 1224.29 ± 0.05 ų
• Cell temperature: 179.97 ± 0.18 K
• Ambient diffraction temperature: 179.97 ± 0.18 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No