Information card for entry 2215311

Structure parameters

• Chemical name: 5-Iodo-3-methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C15 H11 I O2 S
• Calculated formula: C15 H11 I O2 S
• SMILES: Ic1cc2c(S(=O)C)c(c3ccccc3)oc2cc1
• Title of publication: 5-Iodo-3-methylsulfinyl-2-phenyl-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: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3745 - o3745
• a: 8.1495 ± 0.0004 Å
• b: 8.1823 ± 0.0004 Å
• c: 11.2007 ± 0.0006 Å
• α: 93.584 ± 0.001°
• β: 92.941 ± 0.001°
• γ: 112.197 ± 0.001°
• Cell volume: 687.91 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes