Information card for entry 2238983

Structure parameters

• Chemical name: 5-Iodo-7-methyl-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C17 H15 I O2 S
• Calculated formula: C17 H15 I O2 S
• SMILES: Ic1cc2c(c(oc2c(c1)C)c1ccc(cc1)C)S(=O)C
• Title of publication: 5-Iodo-7-methyl-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o178
• a: 7.6816 ± 0.0003 Å
• b: 9.6478 ± 0.0004 Å
• c: 11.3738 ± 0.0004 Å
• α: 75.409 ± 0.002°
• β: 84.062 ± 0.002°
• γ: 71.684 ± 0.002°
• Cell volume: 774.14 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes