Information card for entry 1556367

Structure parameters

• Formula: C12 H9 F3 N2 O
• Calculated formula: C12 H9 F3 N2 O
• SMILES: C(#N)c1ccc(cc1)/C(NC(=O)C)=C\C(F)(F)F
• Title of publication: Copper-catalyzed olefinic trifluoromethylation of enamides at room temperature
• Authors of publication: Feng, Chao; Loh, Teck-Peng
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 3458
• a: 6.2648 ± 0.0002 Å
• b: 8.9839 ± 0.0003 Å
• c: 20.5622 ± 0.0005 Å
• α: 90°
• β: 95.46 ± 0.001°
• γ: 90°
• Cell volume: 1152.04 ± 0.06 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No