Information card for entry 1545397

Structure parameters

• Formula: C20 H16 F3 N O2
• Calculated formula: C20 H16 F3 N O2
• SMILES: FC(F)(F)CCCc1c(c2nc(oc(=O)c2)c2ccccc2)cccc1
• Title of publication: Transition-Metal-Free β-C-H Bond Carbonylation of Enamides or Amides with a Trifluoromethyl Group as CO Surrogate for the Synthesis of 1,3-Oxazin-6-ones.
• Authors of publication: Song, Ping; Yu, Peng; Lin, Jin-Shun; Li, Yiqun; Yang, Ning-Yuan; Liu, Xin-Yuan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1330 - 1333
• a: 7.3942 ± 0.0002 Å
• b: 9.7789 ± 0.0003 Å
• c: 12.8841 ± 0.0009 Å
• α: 104.277 ± 0.007°
• β: 95.031 ± 0.007°
• γ: 106.485 ± 0.007°
• Cell volume: 853.17 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0909
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No