Information card for entry 4033783

Structure parameters

• Formula: C12 H8 F3 N O2
• Calculated formula: C12 H8 F3 N O2
• SMILES: c1cc(ccc1/C=C(/C(=O)OC)C(F)(F)F)C#N
• Title of publication: Synthesis of α-Trifluoromethylacrylates by Ligand-Free Palladium-Catalyzed Mizoroki-Heck Reaction.
• Authors of publication: Xiao, Pan; Schlinquer, Claire; Pannecoucke, Xavier; Bouillon, Jean-Philippe; Couve-Bonnaire, Samuel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 2072 - 2082
• a: 7.3847 ± 0.001 Å
• b: 8.4879 ± 0.0012 Å
• c: 18.625 ± 0.003 Å
• α: 90°
• β: 100.016 ± 0.002°
• γ: 90°
• Cell volume: 1149.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No