Information card for entry 2231896

Structure parameters

• Chemical name: 5-(4-Fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
• Formula: C21 H15 F O S
• Calculated formula: C21 H15 F O S
• SMILES: S(c1c2cc(ccc2oc1c1ccccc1)c1ccc(F)cc1)C
• Title of publication: 5-(4-Fluorophenyl)-3-methylsulfanyl-2-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: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2742
• a: 10.6439 ± 0.0015 Å
• b: 7.2006 ± 0.001 Å
• c: 11.7226 ± 0.0017 Å
• α: 90°
• β: 115.396 ± 0.002°
• γ: 90°
• Cell volume: 811.6 ± 0.2 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: 0.062
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes