Information card for entry 7109264

Structure parameters

• Formula: C13 H16 F3 N O
• Calculated formula: C13 H16 F3 N O
• SMILES: FC(F)(F)c1cc(NC(=O)C(C)(C)C)ccc1C
• Title of publication: CuCl-catalyzed ortho trifluoromethylation of arenes and heteroarenes with a pivalamido directing group
• Authors of publication: Shangjun Cai; Chao Chen; Zelin Sun; Chanjuan Xi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4552
• a: 5.8366 ± 0.0012 Å
• b: 22.212 ± 0.004 Å
• c: 10.215 ± 0.002 Å
• α: 90°
• β: 105.8 ± 0.03°
• γ: 90°
• Cell volume: 1274.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No