Information card for entry 2216792

Structure parameters

• Chemical name: 5-Iodo-2-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C10 H9 I O2 S
• Calculated formula: C10 H9 I O2 S
• SMILES: Ic1cc2c(S(=O)C)c(oc2cc1)C
• Title of publication: 5-Iodo-2-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: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4811 - o4811
• a: 8.1521 ± 0.0004 Å
• b: 8.2671 ± 0.0004 Å
• c: 8.687 ± 0.0004 Å
• α: 104.585 ± 0.002°
• β: 99.92 ± 0.002°
• γ: 97.62 ± 0.002°
• Cell volume: 548.52 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes