Information card for entry 2232174

Structure parameters

• Chemical name: 1,2-Dimethoxy-4-methyl-3-[(<i>S</i>)-<i>p</i>-tolylsulfinyl]benzene
• Formula: C16 H18 O3 S
• Calculated formula: C16 H18 O3 S
• SMILES: S(=O)(c1c(OC)c(OC)ccc1C)c1ccc(cc1)C
• Title of publication: 1,2-Dimethoxy-4-methyl-3-[(<i>S</i>)-<i>p</i>-tolylsulfinyl]benzene
• Authors of publication: Mastranzo, Virginia M.; Olivares, José Luis; Sánchez-Obregón, Rubén; Yuste, Francisco; Toscano, Rubén A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2950
• a: 7.417 ± 0.0006 Å
• b: 8.5406 ± 0.0007 Å
• c: 24.098 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1526.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes