Information card for entry 1518271

Structure parameters

• Formula: C8 H8 F3 N O3
• Calculated formula: C8 H8 F3 N O3
• SMILES: FC(F)(F)/C=C(C)/C(=O)N1CCOC1=O
• Title of publication: Amide groups switch selectivity: C-H trifluoromethylation of α,β-unsaturated amides and subsequent asymmetric transformation.
• Authors of publication: Li, Lei; Guo, Jing-Yao; Liu, Xing-Guo; Chen, Su; Wang, Yong; Tan, Bin; Liu, Xin-Yuan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 6032 - 6035
• a: 8.9671 ± 0.0004 Å
• b: 5.4454 ± 0.0002 Å
• c: 19.6033 ± 0.0013 Å
• α: 90°
• β: 96.926 ± 0.007°
• γ: 90°
• Cell volume: 950.23 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.2951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.397
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No