Information card for entry 1553914

Structure parameters

• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: O(c1c(cc(cc1)C)c1ncccc1)C(=O)/C=C/c1ccc(C#N)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: 7.1832 ± 0.001 Å
• b: 10.3531 ± 0.0016 Å
• c: 12.7041 ± 0.0018 Å
• α: 99.499 ± 0.006°
• β: 102.356 ± 0.006°
• γ: 98.881 ± 0.005°
• Cell volume: 892.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No