Information card for entry 4032969

Structure parameters

• Formula: C27 H26 N0 O3
• Calculated formula: C27 H26 O3
• SMILES: [C@@H]1(c2ccc(cc2)C(=O)OCC)[C@@H](c2c(cc(cc2C)C)C)c2c(C1=O)cccc2.[C@H]1(c2ccc(cc2)C(=O)OCC)[C@H](c2c(cc(cc2C)C)C)c2c(C1=O)cccc2
• 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: 8.439 ± 0.002 Å
• b: 22.732 ± 0.006 Å
• c: 12.15 ± 0.003 Å
• α: 90°
• β: 115.339 ± 0.013°
• γ: 90°
• Cell volume: 2106.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1194
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No