Information card for entry 4032971

Structure parameters

• Formula: C21 H14 Br N O3
• Calculated formula: C21 H14 Br N O3
• SMILES: Brc1ccc(N2C(c3c(cccc3)C2=O)c2ccc3OCOc3c2)cc1
• 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: 6.7473 ± 0.0014 Å
• b: 11.771 ± 0.003 Å
• c: 12.597 ± 0.003 Å
• α: 62.242 ± 0.005°
• β: 77.949 ± 0.006°
• γ: 84.286 ± 0.006°
• Cell volume: 865.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No