Information card for entry 1542700

Structure parameters

• Formula: C22 H17 Cl2 F3 N2 O3
• Calculated formula: C22 H17 Cl2 F3 N2 O3
• SMILES: Clc1c2c(N(C)C(=O)C\2=N/[C@@H](C(F)(F)F)[C@@H](C(=C)C(=O)OC)c2ccccc2Cl)ccc1
• Title of publication: Synthesis of Chiral α-Trifluoromethylamines with 2,2,2-Trifluoroethylamine as a "Building Block".
• Authors of publication: Li, Xiaoyuan; Su, Jinhuan; Liu, Zhourujun; Zhu, Yuanyuan; Dong, Zhenghao; Qiu, Shuai; Wang, Jiayi; Lin, Li; Shen, Zhiqiang; Yan, Wenjin; Wang, Kairong; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 956
• a: 7.6378 ± 0.0005 Å
• b: 15.9147 ± 0.0011 Å
• c: 18.2712 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2220.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No