Information card for entry 2224046

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
• Formula: C21 H15 F O S
• Calculated formula: C21 H15 F O S
• SMILES: S(c1c2cc(ccc2oc1c1ccc(F)cc1)c1ccccc1)C
• Title of publication: 2-(4-Fluorophenyl)-3-methylsulfanyl-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: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2766
• a: 10.621 ± 0.006 Å
• b: 7.192 ± 0.004 Å
• c: 11.642 ± 0.006 Å
• α: 90°
• β: 116.076 ± 0.005°
• γ: 90°
• Cell volume: 798.8 ± 0.8 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: 0.0524
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes