Information card for entry 4032972

Structure parameters

• Formula: C25 H18 Br N O
• Calculated formula: C25 H18 Br N O
• SMILES: Brc1ccc(N2C(c3c4c(cccc4)c(C)cc3)c3c(C2=O)cccc3)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: 8.8342 ± 0.0015 Å
• b: 10.3235 ± 0.0018 Å
• c: 11.2424 ± 0.0019 Å
• α: 90.781 ± 0.004°
• β: 107.441 ± 0.004°
• γ: 101.41 ± 0.004°
• Cell volume: 955.9 ± 0.3 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: 0.0577
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No