Information card for entry 2016335

Structure parameters

• Chemical name: (<i>Z</i>)-3-(benzo[<i>b</i>]thiophen-2-yl)-2-(3,4- dimethoxyphenyl)acrylonitrile
• Formula: C19 H15 N O2 S
• Calculated formula: C19 H15 N O2 S
• SMILES: s1c(cc2c1cccc2)/C=C(c1cc(c(cc1)OC)OC)/C#N
• Title of publication: (<i>E</i>)-3-(Benzo[<i>b</i>]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile and (<i>Z</i>)-3-(benzo[<i>b</i>]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o743 - o745
• a: 9.2958 ± 0.0002 Å
• b: 6.083 ± 0.0001 Å
• c: 27.2763 ± 0.0007 Å
• α: 90°
• β: 92.1871 ± 0.001°
• γ: 90°
• Cell volume: 1541.25 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0895
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes