Information card for entry 2237805

Structure parameters

• Chemical name: 2-(2-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
• Formula: C21 H15 F O S
• Calculated formula: C21 H15 F O S
• SMILES: CSc1c(oc2c1cc(cc2)c1ccccc1)c1ccccc1F
• Title of publication: 2-(2-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o721
• a: 11.1257 ± 0.0002 Å
• b: 7.4232 ± 0.0001 Å
• c: 19.4212 ± 0.0003 Å
• α: 90°
• β: 97.319 ± 0.001°
• γ: 90°
• Cell volume: 1590.9 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes