Information card for entry 2218591

Structure parameters

• Chemical name: 5-Iodo-7-methyl-3-methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C16 H13 I O2 S
• Calculated formula: C16 H13 I O2 S
• SMILES: Ic1cc2c(S(=O)C)c(c3ccccc3)oc2c(c1)C
• Title of publication: 5-Iodo-7-methyl-3-methylsulfinyl-2-phenyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Kim, Byung Ki; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1116
• a: 10.385 ± 0.005 Å
• b: 17.174 ± 0.008 Å
• c: 8.943 ± 0.004 Å
• α: 90°
• β: 112.847 ± 0.007°
• γ: 90°
• Cell volume: 1469.9 ± 1.2 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: 0.0213
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes