Information card for entry 2225343

Structure parameters

• Chemical name: 3-Ethylsulfinyl-2-(4-fluorophenyl)-5-iodo-7-methyl-1-benzofuran
• Formula: C17 H14 F I O2 S
• Calculated formula: C17 H14 F I O2 S
• SMILES: Ic1cc2c(c(c3ccc(F)cc3)oc2c(c1)C)S(=O)CC
• Title of publication: 3-Ethylsulfinyl-2-(4-fluorophenyl)-5-iodo-7-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: 3
• Pages of publication: o629
• a: 7.4681 ± 0.0005 Å
• b: 10.3023 ± 0.0007 Å
• c: 10.9761 ± 0.0007 Å
• α: 76.289 ± 0.001°
• β: 89.138 ± 0.001°
• γ: 74.802 ± 0.001°
• Cell volume: 790.73 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0233
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes