Information card for entry 2220168

Structure parameters

• Chemical name: (<i>Z</i>)-Ethyl 3-(4-chlorophenyl)-2-cyano-3-(2,6-difluorobenzamido)acrylate
• Formula: C19 H13 Cl F2 N2 O3
• Calculated formula: C18.046 H13 Cl F2 N2 O3
• SMILES: CCOC(=O)/C(=C(c1ccc(cc1)Cl)\NC(=O)c1c(F)cccc1F)C#N
• Title of publication: (<i>Z</i>)-Ethyl 3-(4-chlorophenyl)-2-cyano-3-(2,6-difluorobenzamido)acrylate
• Authors of publication: Dehua, Zhang; Xiaoyan, Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2254
• a: 8.919 ± 0.005 Å
• b: 9.756 ± 0.0006 Å
• c: 11.2717 ± 0.0007 Å
• α: 91.971 ± 0.001°
• β: 110.094 ± 0.001°
• γ: 91.449 ± 0.001°
• Cell volume: 919.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes