Information card for entry 2236785

Structure parameters

• Chemical name: (<i>E</i>)-1-[4-(Methylsulfanyl)phenyl]-2-(2,3,4-trimethoxyphenyl)ethene
• Formula: C18 H20 O3 S
• Calculated formula: C18 H20 O3 S
• SMILES: c1(ccc(cc1)/C=C/c1ccc(c(c1OC)OC)OC)SC
• Title of publication: (<i>E</i>)-1-[4-(Methylsulfanyl)phenyl]-2-(2,3,4-trimethoxyphenyl)ethene
• Authors of publication: Gielara-Korzańska, Agnieszka; Stefański, Tomasz; Korzański, Artur; Sobiak, Stanisław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2791
• a: 13.9633 ± 0.0004 Å
• b: 7.7094 ± 0.0002 Å
• c: 15.1518 ± 0.0004 Å
• α: 90°
• β: 90.705 ± 0.003°
• γ: 90°
• Cell volume: 1630.95 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1053
• 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