Information card for entry 1513947

Structure parameters

• Formula: C9 H8 F3 N O2
• Calculated formula: C9 H8 F3 N O2
• SMILES: c1(c(ccc(c1)C(=O)OC)N)C(F)(F)F
• Title of publication: Visible-light-promoted radical C-h trifluoromethylation of free anilines.
• Authors of publication: Xie, Jin; Yuan, Xiangai; Abdukader, Ablimit; Zhu, Chengjian; Ma, Jing
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1768 - 1771
• a: 15.293 ± 0.003 Å
• b: 8.606 ± 0.002 Å
• c: 14.701 ± 0.003 Å
• α: 90°
• β: 106.01 ± 0.004°
• γ: 90°
• Cell volume: 1859.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No