Information card for entry 7220090

Structure parameters

• Formula: C28 H28 N2 O4 S
• Calculated formula: C28 H28 N2 O4 S
• SMILES: O=C(N1N2c3c(c4c(cccc4)[C@@H]2CC=C([C@@H]1c1ccccc1)C(=O)O)cccc3)C.S(=O)(C)C.O=C(N1N2c3c(c4c(cccc4)[C@H]2CC=C([C@H]1c1ccccc1)C(=O)O)cccc3)C.S(=O)(C)C
• Title of publication: Phosphine-catalyzed [4 + 3] Cycloaddition Reaction of Aromatic Azomethine Imines with Allenoates
• Authors of publication: Guo, Hongchao; Li, Zhen; Yu, Hao; Feng, Yalin; Hou, Zhanfeng; Zhang, Lei; Yang, Wenjun; Wu, Yang; Xiao, Yumei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.4629 ± 0.0019 Å
• b: 10.003 ± 0.002 Å
• c: 14.426 ± 0.003 Å
• α: 97.33 ± 0.03°
• β: 104.2 ± 0.03°
• γ: 110.31 ± 0.03°
• Cell volume: 1207 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0661
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No