Information card for entry 2236044

Structure parameters

• Chemical name: 5-Iodo-2-methyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Formula: C16 H13 I O2 S
• Calculated formula: C16 H13 I O2 S
• SMILES: c1(c2cc(ccc2oc1C)I)S(=O)c1ccc(cc1)C
• Title of publication: 5-Iodo-2-methyl-3-(4-methylphenylsulfinyl)-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: 8
• Pages of publication: o2390
• a: 14.3793 ± 0.0003 Å
• b: 11.4519 ± 0.0002 Å
• c: 9.6419 ± 0.0002 Å
• α: 90°
• β: 107.854 ± 0.001°
• γ: 90°
• Cell volume: 1511.27 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes