Information card for entry 2225824

Structure parameters

• Chemical name: 3-Ethylsulfinyl-2-(4-fluorophenyl)-5-iodo-1-benzofuran
• Formula: C16 H12 F I O2 S
• Calculated formula: C16 H12 F I O2 S
• SMILES: Ic1cc2c(S(=O)CC)c(c3ccc(F)cc3)oc2cc1
• Title of publication: 3-Ethylsulfinyl-2-(4-fluorophenyl)-5-iodo-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: 5
• Pages of publication: o1043
• a: 7.2942 ± 0.0004 Å
• b: 9.6312 ± 0.0005 Å
• c: 11.0132 ± 0.0006 Å
• α: 100.637 ± 0.002°
• β: 97.947 ± 0.002°
• γ: 105.086 ± 0.002°
• Cell volume: 719.91 ± 0.07 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: 0.02
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes