Information card for entry 1542701

Structure parameters

• Formula: C26 H20 Cl F3 N2 O3
• Calculated formula: C26 H20 Cl F3 N2 O3
• SMILES: Clc1c2c(N(C(=O)/C2=N\[C@@H](C(F)(F)F)[C@H](c2cccc3ccccc23)C(=C)C(=O)OC)C)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: 10.2811 ± 0.0014 Å
• b: 11.149 ± 0.0016 Å
• c: 11.3115 ± 0.0017 Å
• α: 90°
• β: 115.56 ± 0.002°
• γ: 90°
• Cell volume: 1169.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No