Information card for entry 2239553

Structure parameters

• Chemical name: 2-(2-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(oc2c(c1)C)c1c(F)cccc1
• Title of publication: 2-(2-Fluorophenyl)-5-iodo-7-methyl-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: 6
• Pages of publication: o659
• a: 7.946 ± 0.0002 Å
• b: 24.1545 ± 0.0007 Å
• c: 7.9685 ± 0.0002 Å
• α: 90°
• β: 100.997 ± 0.001°
• γ: 90°
• Cell volume: 1501.32 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes