Information card for entry 4032970

Structure parameters

• Formula: C22 H18 Br N O3
• Calculated formula: C22 H18 Br N O3
• SMILES: Brc1ccc(cc1)N1C(=O)c2ccccc2C1c1cc(ccc1OC)OC
• Title of publication: Synthesis of 2,3-Diarylisoindolin-1-one by Copper-Catalyzed Cascade Annulation of 2-Formylbenzonitriles, Arenes, and Diaryliodonium Salts.
• Authors of publication: Liu, Li; Bai, Shu-Hua; Li, Yang; Wang, Li-Xun; Hu, Yang; Sung, Hui-Ling; Li, Jian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11084 - 11090
• a: 8.136 ± 0.011 Å
• b: 22.01 ± 0.03 Å
• c: 11.172 ± 0.014 Å
• α: 90°
• β: 106.04 ± 0.02°
• γ: 90°
• Cell volume: 1923 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No