Information card for entry 2243067

Structure parameters

• Chemical name: Ethyl (<i>E</i>)-2-cyano-3-(3-methylthiophen-2-yl)acrylate
• Formula: C11 H11 N O2 S
• Calculated formula: C11 H11 N O2 S
• SMILES: O=C(OCC)/C(=C/c1sccc1C)C#N
• Title of publication: Synthesis, characterization, crystal structure and supramolecularity of ethyl (<i>E</i>)-2-cyano-3-(3-methylthiophen-2-yl)acrylate and a new polymorph of ethyl (<i>E</i>)-2-cyano-3-(thiophen-2-yl)acrylate
• Authors of publication: Al-Refai, Mahmoud; Ali, Basem F.; Said, Ala'a B.; Geyer, Armin; Marsch, Michael; Harms, Klaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1357 - 1361
• a: 9.2784 ± 0.0002 Å
• b: 10.7925 ± 0.0003 Å
• c: 11.6696 ± 0.0002 Å
• α: 74.464 ± 0.002°
• β: 74.179 ± 0.002°
• γ: 85.073 ± 0.002°
• Cell volume: 1083.11 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes