Information card for entry 7125043

Structure parameters

• Formula: C29 H21 Br Cl3 F3 N2 O3
• Calculated formula: C29 H21 Br Cl3 F3 N2 O3
• Title of publication: Organocatalytic asymmetric [3+2] cycloaddition of N-2,2,2-trifluoroethylisatin ketimines with 3-alkenyl-5-arylfuran-2(3H)-ones.
• Authors of publication: Wang, Zhen-Hua; Wu, Zhi-Jun; Yue, Deng-Feng; Hu, Wen-Fei; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 78
• Pages of publication: 11708 - 11711
• a: 12.0262 ± 0.0012 Å
• b: 13.8263 ± 0.0014 Å
• c: 17.009 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2828.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No