Information card for entry 1545396

Structure parameters

• Formula: C16 H10 Cl N O2
• Calculated formula: C16 H10 Cl N O2
• SMILES: Clc1ccccc1c1oc(=O)cc(n1)c1ccccc1
• 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: 7.454 ± 0.0004 Å
• b: 7.9852 ± 0.0004 Å
• c: 12.3366 ± 0.0006 Å
• α: 78.039 ± 0.002°
• β: 87.32 ± 0.002°
• γ: 63.031 ± 0.002°
• Cell volume: 639.29 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0303
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No