Information card for entry 2233084

Structure parameters

• Chemical name: 3-(4-Fluorophenylsulfonyl)-5-iodo-2,7-dimethyl-1-benzofuran
• Formula: C16 H12 F I O3 S
• Calculated formula: C16 H12 F I O3 S
• SMILES: Fc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1cc(I)cc2C
• Title of publication: 3-(4-Fluorophenylsulfonyl)-5-iodo-2,7-dimethyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o96
• a: 7.5839 ± 0.0002 Å
• b: 10.2443 ± 0.0003 Å
• c: 10.4651 ± 0.0003 Å
• α: 79.424 ± 0.001°
• β: 75.652 ± 0.001°
• γ: 80.361 ± 0.001°
• Cell volume: 767.94 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes