Information card for entry 7115963

Structure parameters

• Formula: C15 H9 F3 N2
• Calculated formula: C15 H9 F3 N2
• SMILES: FC(F)(F)c1nc2c(nc1c1ccccc1)cccc2
• Title of publication: Oxidative tandem nitrosation/cyclization of N-aryl enamines with nitromethane toward 3-(trifluoromethyl)quinoxalines
• Authors of publication: Zhi-Jun Yang; Chuan-Zhuo Liu; Bo-Lun Hu; Chen-Liang Deng; Xing-Guo Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14554
• a: 10.0878 ± 0.0008 Å
• b: 29.196 ± 0.002 Å
• c: 9.8586 ± 0.0008 Å
• α: 90°
• β: 119.112 ± 0.002°
• γ: 90°
• Cell volume: 2536.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No