Information card for entry 7156777

Structure parameters

• Formula: C4.21 H3.79 F0.63 N0.21 O0.21
• Calculated formula: C4.21053 H3.78947 F0.631579 N0.210526 O0.210526
• Title of publication: Catalyst-free and selective trifluoromethylative cyclization of acryloanilides using PhICF₃Cl.
• Authors of publication: Guo, Jia; Xu, Cong; Wang, Ling; Huang, Wanqiao; Wang, Mang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4593 - 4599
• a: 8.1844 ± 0.0009 Å
• b: 24.475 ± 0.003 Å
• c: 8.6835 ± 0.0009 Å
• α: 90°
• β: 106.736 ± 0.006°
• γ: 90°
• Cell volume: 1665.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294.21 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No