Information card for entry 2210940

Structure parameters

• Chemical name: Ethyl 3-(4-chlorophenyl)-2-cyanoacrylate
• Formula: C12 H10 Cl N O2
• Calculated formula: C12 H10 Cl N O2
• SMILES: Clc1ccc(/C=C(/C(=O)OCC)C#N)cc1
• Title of publication: Ethyl 3-(4-chlorophenyl)-2-cyanoacrylate
• Authors of publication: Zhang, Yue; Liu, Jian-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5286 - o5287
• a: 14.964 ± 0.003 Å
• b: 5.381 ± 0.0011 Å
• c: 15.448 ± 0.003 Å
• α: 90°
• β: 108.37 ± 0.03°
• γ: 90°
• Cell volume: 1180.5 ± 0.5 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: 0.1053
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes