Information card for entry 7119273

Structure parameters

• Chemical name: 1-benzyl-3-iodo-2-phenyl-4-(trifluoromethyl)-1H-pyrrole
• Formula: C18 H13 F3 I N
• Calculated formula: C18 H13 F3 I N
• SMILES: Ic1c(n(cc1C(F)(F)F)Cc1ccccc1)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: 11.015 ± 0.004 Å
• b: 14.627 ± 0.005 Å
• c: 11.621 ± 0.004 Å
• α: 90°
• β: 112.793 ± 0.009°
• γ: 90°
• Cell volume: 1726.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No