Information card for entry 2218588

Structure parameters

• Chemical name: 2-(4-Iodophenyl)-5,7-dimethyl-3-methylsulfinyl-1-benzofuran
• Formula: C17 H15 I O2 S
• Calculated formula: C17 H15 I O2 S
• SMILES: Ic1ccc(c2c(S(=O)C)c3cc(cc(c3o2)C)C)cc1
• Title of publication: 2-(4-Iodophenyl)-5,7-dimethyl-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: o1088
• a: 8.632 ± 0.0009 Å
• b: 8.917 ± 0.001 Å
• c: 11.638 ± 0.001 Å
• α: 94.58 ± 0.002°
• β: 100.949 ± 0.002°
• γ: 113.725 ± 0.002°
• Cell volume: 792.9 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes