Information card for entry 1555127

Structure parameters

• Formula: C13 H10 F3 N O
• Calculated formula: C13 H10 F3 N O
• SMILES: FC(F)(F)CC(=N\O)/c1cc2c(cc1)cccc2
• Title of publication: Synthesis of α-trifluoromethyl ethanone oximes via the three-component reaction of aryl-substituted ethylenes, tert-butyl nitrite, and the Langlois reagent
• Authors of publication: Lu, Kui; Wei, Xianfu; Li, Quan; Li, Yuxuan; Ji, Liangshuo; Hua, Erbing; Dai, Yujie; Zhao, Xia
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3766
• a: 5.0942 ± 0.0009 Å
• b: 9.6532 ± 0.0013 Å
• c: 11.935 ± 0.002 Å
• α: 91.045 ± 0.013°
• β: 91.275 ± 0.014°
• γ: 101.201 ± 0.013°
• Cell volume: 575.43 ± 0.16 ų
• Cell temperature: 293.6 ± 0.3 K
• Ambient diffraction temperature: 293.6 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2251
• Weighted residual factors for all reflections included in the refinement: 0.2822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No