Information card for entry 2240087

Structure parameters

• Chemical name: 2-(3-Fluorophenyl)-5-iodo-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 F I O2 S
• Calculated formula: C15 H10 F I O2 S
• SMILES: Ic1cc2c(c(c3cccc(F)c3)oc2cc1)S(=O)C
• Title of publication: Crystal structure of 2-(3-fluorophenyl)-5-iodo-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1169
• a: 8.1348 ± 0.0003 Å
• b: 8.6378 ± 0.0003 Å
• c: 10.835 ± 0.0004 Å
• α: 86.063 ± 0.001°
• β: 82.088 ± 0.001°
• γ: 66.408 ± 0.001°
• Cell volume: 690.99 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes