Information card for entry 7156083

Structure parameters

• Chemical name: 4-((4-(trifluoromethyl)isoxazol-5-yl)methyl)benzonitrile
• Formula: C12 H7 F3 N2 O
• Calculated formula: C12 H7 F3 N2 O
• Title of publication: Divergent access to N-hydroxypyrroles and isoxazoles via the gold(i)- or Brønsted acid-catalysed regioselective cyclization of N-(2-trifluoromethyl-3-alkynyl) oximes.
• Authors of publication: Zeng, Qin; Zhang, Li; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 1375 - 1380
• a: 14.0956 ± 0.0005 Å
• b: 11.3444 ± 0.0004 Å
• c: 19.9859 ± 0.0005 Å
• α: 90°
• β: 134.705 ± 0.002°
• γ: 90°
• Cell volume: 2271.42 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No