Information card for entry 2236364

Structure parameters

• Chemical name: 5-Iodo-2,7-dimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C17 H15 I O3 S
• Calculated formula: C17 H15 I O3 S
• SMILES: Ic1cc2c(S(=O)(=O)c3ccc(cc3)C)c(oc2c(c1)C)C
• Title of publication: 5-Iodo-2,7-dimethyl-3-(4-methylphenylsulfonyl)-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: o2893
• a: 11.548 ± 0.0005 Å
• b: 9.9394 ± 0.0004 Å
• c: 14.8911 ± 0.0006 Å
• α: 90°
• β: 107.611 ± 0.001°
• γ: 90°
• Cell volume: 1629.1 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0695
• 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