Information card for entry 1542682

Structure parameters

• Formula: C12 H11 Cl F3 N O
• Calculated formula: C12 H11 Cl F3 N O
• SMILES: c1ccccc1N1CCC(C1=O)(CC(F)(F)F)Cl
• Title of publication: Copper-Catalyzed Intermolecular Chloro- and Bromotrifluoromethylation of Alkenes.
• Authors of publication: Fu, Mingyang; Chen, Long; Jiang, Yongpeng; Jiang, Zhong-Xing; Yang, Zhigang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 348 - 351
• a: 10.761 ± 0.004 Å
• b: 5.854 ± 0.002 Å
• c: 19.673 ± 0.007 Å
• α: 90°
• β: 102.693 ± 0.006°
• γ: 90°
• Cell volume: 1209 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.136
• Residual factor for significantly intense reflections: 0.1271
• Weighted residual factors for significantly intense reflections: 0.3472
• Weighted residual factors for all reflections included in the refinement: 0.3509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No