Information card for entry 7060699

Structure parameters

• Formula: C26 H20 Br N3 O3
• Calculated formula: C26 H20 Br N3 O3
• SMILES: Brc1ccc(C(=O)C[C@@H](c2ccccc2)[C@]2(N3NC(=O)C=C3)C(=O)Nc3c2cccc3)cc1.Brc1ccc(C(=O)C[C@H](c2ccccc2)[C@@]2(N3NC(=O)C=C3)C(=O)Nc3c2cccc3)cc1
• Title of publication: Rapid umpolung Michael addition of isatin N,N′-cyclic azomethine imine 1,3-dipoles with chalcones
• Authors of publication: Yue, Guizhou; Jiang, Dan; Dou, Zhengjie; Li, Sicheng; Feng, Juhua; Zhang, Li; Chen, Huabao; Yang, Chunping; Yin, Zhongqiong; Song, Xu; Liang, Xiaoxia; Wang, Xianxiang; Lu, Cuifen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 11712 - 11718
• a: 8.6861 ± 0.0014 Å
• b: 21.538 ± 0.003 Å
• c: 13.065 ± 0.002 Å
• α: 90°
• β: 109.378 ± 0.005°
• γ: 90°
• Cell volume: 2305.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No