Information card for entry 2022525

Structure parameters

• Common name: 3,4,5-Trimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene
• Chemical name: 1-[(<i>E</i>)-2-(3,4,5-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene
• Formula: C18 H20 O3 S
• Calculated formula: C18 H20 O3 S
• SMILES: c1(cc(OC)c(OC)c(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: 10.927 ± 0.0004 Å
• b: 7.2754 ± 0.0003 Å
• c: 40.2818 ± 0.0019 Å
• α: 90°
• β: 93.094 ± 0.004°
• γ: 90°
• Cell volume: 3197.7 ± 0.2 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: 0.0649
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes