Information card for entry 7220088

Structure parameters

• Formula: C24 H23 Br N2 O3
• Calculated formula: C24 H23 Br N2 O3
• SMILES: Brc1ccc([C@@H]2N(N3[C@H](c4c(cccc4)C=C3)CC=C2C(=O)OCC)C(=O)C)cc1.Brc1ccc([C@H]2N(N3[C@@H](c4c(cccc4)C=C3)CC=C2C(=O)OCC)C(=O)C)cc1
• 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: 9.3145 ± 0.0019 Å
• b: 9.4037 ± 0.0019 Å
• c: 12.365 ± 0.003 Å
• α: 103.68 ± 0.03°
• β: 92.51 ± 0.03°
• γ: 95.23 ± 0.03°
• Cell volume: 1045.6 ± 0.4 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: 0.0424
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No