Information card for entry 4035563

Structure parameters

• Formula: C14 H13 F4 N O2
• Calculated formula: C14 H13 F4 N O2
• SMILES: n1(cc(c2c1ccc(c2)F)C(F)(F)F)C(=O)OC(C)(C)C
• Title of publication: Trifluoromethylation of Electron-Rich Alkenyl Iodides with Fluoroform-Derived "Ligandless" CuCF₃.
• Authors of publication: Mestre, Jordi; Lishchynskyi, Anton; Castillón, Sergio; Boutureira, Omar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8150 - 8160
• a: 6.9858 ± 0.0006 Å
• b: 23.733 ± 0.002 Å
• c: 8.2231 ± 0.0008 Å
• α: 90°
• β: 90.395 ± 0.003°
• γ: 90°
• Cell volume: 1363.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No