Information card for entry 2237746

Structure parameters

• Chemical name: Ethyl (<i>E</i>)-2-cyano-3-(4-methylphenyl)acrylate
• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: CCOC(=O)/C(=C/c1ccc(cc1)C)C#N
• Title of publication: Ethyl (<i>E</i>)-2-cyano-3-(4-methylphenyl)acrylate: a second monoclinic polymorph
• Authors of publication: Chen, Qi-Yu; Ke, Wen-Dong; Kong, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o748
• a: 4.7616 ± 0.0004 Å
• b: 17.7989 ± 0.0015 Å
• c: 14.2841 ± 0.0012 Å
• α: 90°
• β: 93.8021 ± 0.001°
• γ: 90°
• Cell volume: 1207.93 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes