Information card for entry 2226703

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C16 H12 F I O2 S
• Calculated formula: C16 H12 F I O2 S
• SMILES: Ic1cc2c(S(=O)C)c(c3ccc(F)cc3)oc2c(c1)C
• Title of publication: 2-(4-Fluorophenyl)-5-iodo-7-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: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1680
• a: 7.3828 ± 0.0002 Å
• b: 9.868 ± 0.0003 Å
• c: 11.067 ± 0.0004 Å
• α: 74.979 ± 0.001°
• β: 83.511 ± 0.001°
• γ: 70.011 ± 0.001°
• Cell volume: 731.54 ± 0.04 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes