Information card for entry 2015578

Structure parameters

• Chemical name: (E)-2-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile
• Formula: C16 H15 N O3 S
• Calculated formula: C16 H15 N O3 S
• SMILES: s1cccc1/C(=C/c1cc(OC)c(OC)c(OC)c1)C#N
• Title of publication: Three substituted (<i>E</i>)-3-aryl-2-(thienyl)acrylonitriles: isolated molecules, simple hydrogen-bonded chains and hydrogen-bonded sheets
• Authors of publication: Cobo, Debora; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o550 - o553
• a: 22.5423 ± 0.0006 Å
• b: 8.4647 ± 0.0003 Å
• c: 7.4243 ± 0.0002 Å
• α: 90°
• β: 91.51 ± 0.002°
• γ: 90°
• Cell volume: 1416.17 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes