Information card for entry 2226549

Structure parameters

• Chemical name: 3-Ethylsulfinyl-5-fluoro-2-(4-iodophenyl)-1-benzofuran
• Formula: C16 H12 F I O2 S
• Calculated formula: C16 H12 F I O2 S
• SMILES: Fc1cc2c(S(CC)=O)c(oc2cc1)c1ccc(I)cc1
• Title of publication: 3-Ethylsulfinyl-5-fluoro-2-(4-iodophenyl)-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: 7
• Pages of publication: o1862
• a: 7.5384 ± 0.0004 Å
• b: 9.4104 ± 0.0005 Å
• c: 20.3049 ± 0.0009 Å
• α: 90°
• β: 96.298 ± 0.002°
• γ: 90°
• Cell volume: 1431.72 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes