Information card for entry 4130623

Structure parameters

• Formula: C16 H16 Cl3 N
• Calculated formula: C16 H16 Cl3 N
• SMILES: [Cl-].Clc1cc(ccc1Cl)/C=C/C[C@@H]([NH3+])c1ccccc1
• Title of publication: Catalytic Asymmetric Umpolung Allylation of Imines.
• Authors of publication: Liu, Jie; Cao, Chao-Guo; Sun, Hong-Bao; Zhang, Xia; Niu, Dawen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13103 - 13106
• a: 9.5249 ± 0.0003 Å
• b: 5.8864 ± 0.0002 Å
• c: 14.3094 ± 0.0004 Å
• α: 90°
• β: 100.719 ± 0.003°
• γ: 90°
• Cell volume: 788.29 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No