Information card for entry 2236367

Structure parameters

• Chemical name: 3-(3-Fluorophenylsulfinyl)-5-iodo-2,7-dimethyl-1-benzofuran
• Formula: C16 H12 F I O2 S
• Calculated formula: C16 H12 F I O2 S
• SMILES: c1(c2cc(cc(c2oc1C)C)I)S(=O)c1cc(F)ccc1
• Title of publication: 3-(3-Fluorophenylsulfinyl)-5-iodo-2,7-dimethyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2894
• a: 8.3285 ± 0.0003 Å
• b: 15.1807 ± 0.0005 Å
• c: 12.2471 ± 0.0004 Å
• α: 90°
• β: 90.25 ± 0.002°
• γ: 90°
• Cell volume: 1548.42 ± 0.09 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: 0.0298
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes