Information card for entry 2225088

Structure parameters

• Chemical name: 5-Chloro-3-ethylsulfinyl-2-(4-fluorophenyl)-1-benzofuran
• Formula: C16 H12 Cl F O2 S
• Calculated formula: C16 H12 Cl F O2 S
• SMILES: S(c1c2cc(ccc2oc1c1ccc(cc1)F)Cl)(=O)CC
• Title of publication: 5-Chloro-3-ethylsulfinyl-2-(4-fluorophenyl)-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: 2
• Pages of publication: o402
• a: 7.2843 ± 0.0001 Å
• b: 9.459 ± 0.0001 Å
• c: 10.7717 ± 0.0002 Å
• α: 101.63 ± 0.001°
• β: 99.301 ± 0.001°
• γ: 104.471 ± 0.001°
• Cell volume: 686.082 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes