Information card for entry 2022520

Structure parameters

• Common name: 2,3-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene
• Chemical name: 1-[(<i>E</i>)-2-(2,3-Dimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene
• Formula: C17 H18 O2 S
• Calculated formula: C17 H18 O2 S
• SMILES: c1(c(OC)c(OC)ccc1)/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: 14.0829 ± 0.0005 Å
• b: 7.749 ± 0.0002 Å
• c: 14.6419 ± 0.0005 Å
• α: 90°
• β: 116.329 ± 0.005°
• γ: 90°
• Cell volume: 1432.09 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes