Information card for entry 4129197

Structure parameters

• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: o1c(=O)c(cc(c1c1ccccc1)c1ccccc1)CC(=O)OCC
• Title of publication: Electrochemistry-Enabled Ir-Catalyzed Vinylic C-H Functionalization.
• Authors of publication: Yang, Qi-Liang; Xing, Yi-Kang; Wang, Xiang-Yang; Ma, Hong-Xing; Weng, Xin-Jun; Yang, Xiang; Guo, Hai-Ming; Mei, Tian-Sheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 8.3749 ± 0.0002 Å
• b: 10.8449 ± 0.0002 Å
• c: 19.0538 ± 0.0004 Å
• α: 90°
• β: 96.956 ± 0.001°
• γ: 90°
• Cell volume: 1717.82 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 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: 0.0628
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No