Information card for entry 2215296

Structure parameters

• Chemical name: 5-Iodo-2-methyl-3-phenylsulfinyl-1-benzofuran
• Formula: C15 H11 I O2 S
• Calculated formula: C15 H11 I O2 S
• SMILES: Ic1ccc2c(c(S(=O)c3ccccc3)c(C)o2)c1
• Title of publication: 5-Iodo-2-methyl-3-phenylsulfinyl-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: o3851 - o3851
• a: 12.9995 ± 0.0006 Å
• b: 11.5063 ± 0.0005 Å
• c: 9.7556 ± 0.0004 Å
• α: 90°
• β: 106.004 ± 0.001°
• γ: 90°
• Cell volume: 1402.65 ± 0.11 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: 0.0267
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes