Information card for entry 1513948

Structure parameters

• Common name: 4-(methylsulfonyl)-2-(trifluoromethyl)aniline
• Formula: C8 H8 F3 N O2 S
• Calculated formula: C8 H8 F3 N O2 S
• SMILES: S(=O)(=O)(C)c1cc(c(N)cc1)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: 7.968 ± 0.0016 Å
• b: 15.3 ± 0.003 Å
• c: 16.954 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2066.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No