Information card for entry 2220218

Structure parameters

• Chemical name: Ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)acrylate
• Formula: C17 H13 Cl F2 O3
• Calculated formula: C17 H13 Cl F2 O3
• SMILES: C(=C\Oc1cc(cc(c1)F)F)(c1ccc(cc1)Cl)\C(=O)OCC
• Title of publication: Ethyl 2-(4-chlorophenyl)-3-(3,5-difluorophenoxy)acrylate
• Authors of publication: Gong, Hai-Bin; Wang, Jie; Liu, Ying; Wang, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2372
• a: 9.4999 ± 0.0017 Å
• b: 7.6771 ± 0.0014 Å
• c: 21.564 ± 0.004 Å
• α: 90°
• β: 91.4 ± 0.03°
• γ: 90°
• Cell volume: 1572.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes