Information card for entry 1555087

Structure parameters

• Formula: C2 H1.8 F0.6 N0.4 O0.2
• Calculated formula: C2 H1.8 F0.6 N0.4 O0.2
• Title of publication: An enantioselective aza-Henry reaction of trifluoromethyl ketimines catalyzed by phase-transfer catalysts
• Authors of publication: Wang, Xiaonan; Gao, Yuan; Wei, Zhonglin; Cao, Jungang; Liang, Dapeng; Lin, Yingjie; Duan, Haifeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3269
• a: 7.1385 ± 0.0009 Å
• b: 7.5039 ± 0.001 Å
• c: 19.126 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1024.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No