Information card for entry 2218297

Structure parameters

• Chemical name: 5-Iodo-2,7-dimethyl-3-phenylsulfonyl-1-benzofuran
• Formula: C16 H13 I O3 S
• Calculated formula: C16 H13 I O3 S
• SMILES: Ic1cc(C)c2c(c1)c(c(o2)C)S(=O)(=O)c1ccccc1
• Title of publication: 5-Iodo-2,7-dimethyl-3-phenylsulfonyl-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: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o930
• a: 8.1165 ± 0.0005 Å
• b: 14.0295 ± 0.0009 Å
• c: 13.247 ± 0.0008 Å
• α: 90°
• β: 90.32 ± 0.001°
• γ: 90°
• Cell volume: 1508.42 ± 0.16 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: 0.0288
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes