Information card for entry 2226762

Structure parameters

• Chemical name: 3-Ethylsulfinyl-2-(4-iodophenyl)-5-methyl-1-benzofuran
• Formula: C17 H15 I O2 S
• Calculated formula: C17 H15 I O2 S
• SMILES: Ic1ccc(c2c(S(=O)CC)c3cc(ccc3o2)C)cc1
• Title of publication: 3-Ethylsulfinyl-2-(4-iodophenyl)-5-methyl-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: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1985
• a: 10.1034 ± 0.0003 Å
• b: 13.1942 ± 0.0004 Å
• c: 11.9933 ± 0.0003 Å
• α: 90°
• β: 92.634 ± 0.001°
• γ: 90°
• Cell volume: 1597.09 ± 0.08 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: 0.0286
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes