Information card for entry 1546195

Structure parameters

• Formula: C28 H23 Br2 N5 O4
• Calculated formula: C28 H23 Br2 N5 O4
• SMILES: Brc1c([C@@H](CN(=O)=O)[C@@]2(N3C=CC(=O)N3)C(=O)N(Cc3ccccc3)c3c2ccc(Br)c3)cccc1.N#CC.Brc1c([C@H](CN(=O)=O)[C@]2(N3C=CC(=O)N3)C(=O)N(Cc3ccccc3)c3c2ccc(Br)c3)cccc1.N#CC
• Title of publication: Isatin N,N'-Cyclic Azomethine Imine 1,3-Dipole and Base Catalyzed Michael Addition with β-Nitrostyrene via C3 Umpolung of Oxindole.
• Authors of publication: Wang, Xiao; Wu, Lin; Yang, Peng; Song, Xiang-Jia; Ren, Hong-Xia; Peng, Lin; Wang, Li-Xin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3051 - 3054
• a: 8.5342 ± 0.0014 Å
• b: 8.687 ± 0.0014 Å
• c: 18.025 ± 0.003 Å
• α: 88.68 ± 0.003°
• β: 84.146 ± 0.003°
• γ: 78.769 ± 0.003°
• Cell volume: 1303.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No