Information card for entry 7119272

Structure parameters

• Chemical name: 1-benzyl-2-phenyl-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole
• Formula: C18 H16 F3 N
• Calculated formula: C18 H16 F3 N
• SMILES: FC(F)(F)C1=C[C@@H](N(Cc2ccccc2)C1)c1ccccc1
• Title of publication: Silver-catalysed tandem hydroamination and cyclization of 2-trifluoromethyl-1,3-enynes with primary amines: modular entry to 4-trifluoromethyl-3-pyrrolines.
• Authors of publication: Zhou, Xiaofan; Huang, Chaoqian; Zeng, Yu; Xiong, Jiarui; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1084 - 1087
• a: 6.2485 ± 0.0012 Å
• b: 9.5833 ± 0.0019 Å
• c: 26.376 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1579.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1212
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No