Information card for entry 7115964

Structure parameters

• Formula: C15 H9 F3 N2 O
• Calculated formula: C15 H9 F3 N2 O
• SMILES: FC(F)(F)c1nc2c(n(=O)c1c1ccccc1)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: 20.088 ± 0.004 Å
• b: 20.088 ± 0.004 Å
• c: 13.191 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5322.9 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No