Information card for entry 2225431

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-3-ethylsulfinyl-5-fluoro-1-benzofuran
• Formula: C16 H12 Cl F O2 S
• Calculated formula: C16 H12 Cl F O2 S
• SMILES: Clc1ccc(c2oc3c(c2S(=O)CC)cc(F)cc3)cc1
• Title of publication: 2-(4-Chlorophenyl)-3-ethylsulfinyl-5-fluoro-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: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o770
• a: 11.5257 ± 0.0009 Å
• b: 7.9655 ± 0.0006 Å
• c: 16.395 ± 0.001 Å
• α: 90°
• β: 106.518 ± 0.001°
• γ: 90°
• Cell volume: 1443.07 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes