Information card for entry 4037869

Structure parameters

• Formula: C37 H30 Br Cl N4 O5
• Calculated formula: C37 H30 Br Cl N4 O5
• SMILES: Brc1cc2c(cc1)N(C(=O)[C@@]12[C@]2(c3cc(ccc3N(C2=O)Cc2ccccc2)Cl)[C@H]([C@@H]2CC(=O)NN12)C(=O)OCC)Cc1ccccc1.Brc1cc2c(cc1)N(C(=O)[C@]12[C@@]2(c3cc(ccc3N(C2=O)Cc2ccccc2)Cl)[C@@H]([C@H]2CC(=O)NN12)C(=O)OCC)Cc1ccccc1
• Title of publication: Base Catalyzed Abnormal [3 + 2]-Cycloaddition between Isatin N,N'-Cyclic Azomethine Imine 1,3-Dipole and 3-Methyleneoxindole for the One-step Construction of Tetracyclic Bispirooxindoles.
• Authors of publication: Song, Xiang-Jia; Ren, Hong-Xia; Xiang, Min; Li, Chen-Yi; Tian, Fang; Wang, Li-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 15.7459 ± 0.0008 Å
• b: 10.4802 ± 0.0004 Å
• c: 20.5472 ± 0.0007 Å
• α: 90°
• β: 105.505 ± 0.004°
• γ: 90°
• Cell volume: 3267.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No