Information card for entry 2227855

Structure parameters

• Chemical name: 3-[(4-Fluorophenyl)sulfonyl]-5-iodo-2-methyl-1-benzofuran
• Formula: C15 H10 F I O3 S
• Calculated formula: C15 H10 F I O3 S
• SMILES: Ic1cc2c(S(=O)(=O)c3ccc(F)cc3)c(oc2cc1)C
• Title of publication: 3-[(4-Fluorophenyl)sulfonyl]-5-iodo-2-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: 9
• Pages of publication: o2424
• a: 7.5324 ± 0.0003 Å
• b: 9.4289 ± 0.0003 Å
• c: 11.646 ± 0.0004 Å
• α: 69.687 ± 0.001°
• β: 77.639 ± 0.002°
• γ: 67.41 ± 0.002°
• Cell volume: 713.05 ± 0.05 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179 ± 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: 0.0272
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes