Information card for entry 2218541

Structure parameters

• Chemical name: 2-(4-Iodophenyl)-5-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C16 H13 I O2 S
• Calculated formula: C16 H13 I O2 S
• SMILES: Ic1ccc(c2c(S(=O)C)c3cc(ccc3o2)C)cc1
• Title of publication: 2-(4-Iodophenyl)-5-methyl-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1061
• a: 9.258 ± 0.002 Å
• b: 15.939 ± 0.003 Å
• c: 10.299 ± 0.002 Å
• α: 90°
• β: 103.471 ± 0.003°
• γ: 90°
• Cell volume: 1477.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.03
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes