Information card for entry 4127937

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: O(C)c1ccc(cc1/C=C/C(=O)OCC)c1ccc(OC)cc1
• Title of publication: Sequential Functionalization of meta-C-H and ipso-C-O Bonds of Phenols.
• Authors of publication: Xu, Jiancong; Chen, Jingjing; Gao, Feng; Xie, Shuguang; Xu, Xiaohua; Jin, Zhong; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 1903 - 1907
• a: 13.28 ± 0.003 Å
• b: 20.622 ± 0.004 Å
• c: 5.7279 ± 0.0011 Å
• α: 90°
• β: 95.38 ± 0.03°
• γ: 90°
• Cell volume: 1561.7 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No