Information card for entry 7059558

Structure parameters

• Formula: C29 H23 F N4 O5
• Calculated formula: C29 H23 F N4 O5
• SMILES: O=C1N(c2c([C@@]31N1NC(=O)C[C@H]1[C@H](c1ccc(F)cc1)[C@H]3C(=O)c1ccc(N(=O)=O)cc1)cccc2)CC=C.O=C1N(c2c([C@]31N1NC(=O)C[C@@H]1[C@@H](c1ccc(F)cc1)[C@@H]3C(=O)c1ccc(N(=O)=O)cc1)cccc2)CC=C
• Title of publication: Rapid abnormal [3+2]-cycloaddition of isatin N,N′-cyclic azomethine imine 1,3-dipoles with chalcones
• Authors of publication: Yue, Guizhou; Dou, Zhengjie; Zhou, Zexi; Zhang, Li; Feng, Juhua; Chen, Huabao; Yin, Zhongqiong; Song, Xu; Liang, Xiaoxia; Wang, Xianxiang; Rao, Hanbing; Lu, Cuifen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 21
• Pages of publication: 8813 - 8817
• a: 14.0549 ± 0.0007 Å
• b: 8.6729 ± 0.0004 Å
• c: 20.6537 ± 0.0009 Å
• α: 90°
• β: 90.332 ± 0.002°
• γ: 90°
• Cell volume: 2517.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No