Information card for entry 1555215

Structure parameters

• Formula: C26 H22 Br F3 N4 O4
• Calculated formula: C26 H22 Br F3 N4 O4
• SMILES: Brc1c2[C@@]3(N[C@@H](N(OCc4ccccc4)C(=O)N3OCc3ccccc3)C(F)(F)F)C(=O)N(c2ccc1)C.Brc1c2[C@]3(N[C@H](N(OCc4ccccc4)C(=O)N3OCc3ccccc3)C(F)(F)F)C(=O)N(c2ccc1)C
• Title of publication: Diastereoselective formal [3 + 3] cycloaddition of isatin-based α-(trifluoromethyl)imines with N,N′-dialkyloxyureas
• Authors of publication: Zhao, Hong-Wu; Guo, Jia-Ming; Wang, Li-Ru; Ding, Wan-Qiu; Tang, Zhe; Song, Xiu-Qing; Wu, Hui-Hui; Fan, Xiao-Zu; Bi, Xiao-Fan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 3891
• a: 9.2204 ± 0.0018 Å
• b: 24.665 ± 0.005 Å
• c: 11.584 ± 0.002 Å
• α: 90°
• β: 105.11 ± 0.03°
• γ: 90°
• Cell volume: 2543.4 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.0779
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No