Information card for entry 2228573

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfinyl-1-benzofuran
• Formula: C17 H14 F I O2 S
• Calculated formula: C17 H14 F I O2 S
• SMILES: Ic1cc2c(c(c3ccc(F)cc3)oc2cc1)S(=O)C(C)C
• Title of publication: 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfinyl-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: 12
• Pages of publication: o3261
• a: 8.4345 ± 0.0001 Å
• b: 9.5874 ± 0.0002 Å
• c: 10.9324 ± 0.0002 Å
• α: 68.643 ± 0.001°
• β: 70.618 ± 0.001°
• γ: 89.241 ± 0.001°
• Cell volume: 770.83 ± 0.02 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0213
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes