Information card for entry 7154074

Structure parameters

• Formula: C11 H5 F3 N2 O4
• Calculated formula: C11 H5 F3 N2 O4
• SMILES: FC(F)(F)c1c(onc1)C(=O)c1c(N(=O)=O)cccc1
• Title of publication: NIS-mediated oxidative cyclization of N-(2-trifluoromethyl-3-alkynyl) hydroxylamines: a facile access to 4-trifluoromethyl-5-acylisoxazoles.
• Authors of publication: Zhang, Li; Zeng, Qin; Mao, Ao; Wu, Ziang; Luo, Tian; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 8942 - 8946
• a: 11.2169 ± 0.0009 Å
• b: 15.8678 ± 0.0013 Å
• c: 6.8648 ± 0.0006 Å
• α: 90°
• β: 107.601 ± 0.003°
• γ: 90°
• Cell volume: 1164.65 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No