Information card for entry 2022522

Structure parameters

• Common name: 3,5-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene
• Chemical name: 1-[(<i>E</i>)-2-(3,5-Dimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene
• Formula: C17 H18 O2 S
• Calculated formula: C17 H18 O2 S
• SMILES: c1(cc(OC)cc(OC)c1)/C=C/c1ccc(SC)cc1
• Title of publication: Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes
• Authors of publication: Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 7.22965 ± 0.00006 Å
• b: 37.4539 ± 0.0003 Å
• c: 10.85314 ± 0.0001 Å
• α: 90°
• β: 90.0541 ± 0.0007°
• γ: 90°
• Cell volume: 2938.8 ± 0.04 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 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: 0.0409
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes