Information card for entry 2238096

Structure parameters

• Chemical name: 5-Chloro-2-(4-fluorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C16 H12 Cl F O2 S
• Calculated formula: C16 H12 Cl F O2 S
• SMILES: Clc1cc2c(c(oc2c(c1)C)c1ccc(F)cc1)S(=O)C
• Title of publication: 5-Chloro-2-(4-fluorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o920
• a: 7.5374 ± 0.0003 Å
• b: 9.7388 ± 0.0003 Å
• c: 10.7979 ± 0.0004 Å
• α: 106.902 ± 0.002°
• β: 90.605 ± 0.002°
• γ: 110.598 ± 0.002°
• Cell volume: 704.24 ± 0.05 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: 0.0391
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes