Information card for entry 4035582

Structure parameters

• Formula: C27 H24 N4 O4
• Calculated formula: C27 H24 N4 O4
• SMILES: O(C(=O)N1C2(N3N(Cc4c1cccc4)C(=O)CC3)c1c(N(C2=O)Cc2ccccc2)cccc1)C
• Title of publication: Self [3 + 4] Cycloadditions of Isatin N, N'-Cyclic Azomethine Imine 1,3-Dipole with N-( o-Chloromethyl)aryl Amides.
• Authors of publication: Jin, Qiaomei; Zhang, Jian; Jiang, Cuihua; Zhang, Dongjian; Gao, Meng; Hu, Shihe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8410 - 8416
• a: 12.693 ± 0.005 Å
• b: 17.549 ± 0.007 Å
• c: 10.385 ± 0.004 Å
• α: 90°
• β: 103.635 ± 0.011°
• γ: 90°
• Cell volume: 2248.1 ± 1.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1148
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No