Information card for entry 1553912

Structure parameters

• Formula: C19 H14 Br N O2
• Calculated formula: C19 H14 Br N O2
• SMILES: Brc1ccc(C(=O)Oc2c(c3ncccc3)cc(cc2)C)cc1
• Title of publication: A versatile rhodium(iii) catalyst for direct acyloxylation of aryl and alkenyl C–H bonds with carboxylic acids
• Authors of publication: Chen, Changjun; Pan, Yixiao; Zhao, Haoqiang; Xu, Xin; Xu, Jianbin; Zhang, Zongyao; Xi, Siqi; Xu, Lijin; Li, Huanrong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 415
• a: 17.1209 ± 0.001 Å
• b: 6.8257 ± 0.0005 Å
• c: 14.2218 ± 0.001 Å
• α: 90°
• β: 100.2 ± 0.003°
• γ: 90°
• Cell volume: 1635.72 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No