Information card for entry 2226570

Structure parameters

• Chemical name: 3-Ethylsulfinyl-5-iodo-2-phenyl-1-benzofuran
• Formula: C16 H13 I O2 S
• Calculated formula: C16 H13 I O2 S
• SMILES: Ic1cc2c(S(CC)=O)c(c3ccccc3)oc2cc1
• Title of publication: 3-Ethylsulfinyl-5-iodo-2-phenyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; 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: o1814
• a: 11.7297 ± 0.0004 Å
• b: 7.456 ± 0.0002 Å
• c: 34.0313 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2976.26 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes