Information card for entry 2225071

Structure parameters

• Chemical name: 3-Ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran
• Formula: C22 H17 F O S
• Calculated formula: C22 H17 F O S
• SMILES: S(c1c2cc(ccc2oc1c1ccc(F)cc1)c1ccccc1)CC
• Title of publication: 3-Ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-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: o336
• a: 10.5799 ± 0.0002 Å
• b: 7.1788 ± 0.0001 Å
• c: 11.9361 ± 0.0002 Å
• α: 90°
• β: 110.031 ± 0.001°
• γ: 90°
• Cell volume: 851.72 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes