Information card for entry 2239602

Structure parameters

• Chemical name: 5-Chloro-2-(2-fluorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C16 H12 Cl F O2 S
• Calculated formula: C16 H12 Cl F O2 S
• SMILES: S(=O)(c1c2cc(Cl)cc(c2oc1c1c(F)cccc1)C)C
• Title of publication: 5-Chloro-2-(2-fluorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o706
• a: 11.398 ± 0.0002 Å
• b: 15.7819 ± 0.0004 Å
• c: 16.7231 ± 0.0004 Å
• α: 90°
• β: 104.37 ± 0.001°
• γ: 90°
• Cell volume: 2914.07 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes