Information card for entry 2217509

Structure parameters

• Chemical name: 5-Iodo-2,7-dimethyl-3-phenylsulfinyl-1-benzofuran
• Formula: C16 H13 I O2 S
• Calculated formula: C16 H13 I O2 S
• SMILES: Ic1cc(c2c(c(S(c3ccccc3)=O)c(o2)C)c1)C
• Title of publication: 5-Iodo-2,7-dimethyl-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: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o486 - o486
• a: 24.4683 ± 0.0008 Å
• b: 8.1686 ± 0.0003 Å
• c: 16.2345 ± 0.0005 Å
• α: 90°
• β: 113.015 ± 0.001°
• γ: 90°
• Cell volume: 2986.54 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes