Information card for entry 2229204

Structure parameters

• Chemical name: 5-Chloro-2-(4-fluorophenyl)-3-phenylsulfinyl-1-benzofuran
• Formula: C20 H12 Cl F O2 S
• Calculated formula: C20 H12 Cl F O2 S
• SMILES: Clc1cc2c(S(=O)c3ccccc3)c(oc2cc1)c1ccc(F)cc1
• Title of publication: 5-Chloro-2-(4-fluorophenyl)-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: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o498
• a: 8.2551 ± 0.0002 Å
• b: 9.4707 ± 0.0003 Å
• c: 11.4914 ± 0.0003 Å
• α: 71.403 ± 0.002°
• β: 81.707 ± 0.002°
• γ: 71.909 ± 0.002°
• Cell volume: 808.39 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes