Information card for entry 2239468

Structure parameters

• Chemical name: 5-(4-Fluorophenyl)-2-(4-methylphenyl)-3-methylsulfanyl-1-benzofuran
• Formula: C22 H17 F O S
• Calculated formula: C22 H17 F O S
• SMILES: CSc1c(oc2c1cc(cc2)c1ccc(cc1)F)c1ccc(cc1)C
• Title of publication: 5-(4-Fluorophenyl)-2-(4-methylphenyl)-3-methylsulfanyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o258
• a: 17.897 ± 0.006 Å
• b: 10.753 ± 0.003 Å
• c: 17.775 ± 0.005 Å
• α: 90°
• β: 98.541 ± 0.018°
• γ: 90°
• Cell volume: 3382.8 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes