Information card for entry 2232228

Structure parameters

• Chemical name: 2-(3-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
• Formula: C21 H15 F O S
• Calculated formula: C21 H15 F O S
• SMILES: S(c1c2cc(ccc2oc1c1cccc(F)c1)c1ccccc1)C
• Title of publication: 2-(3-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3006
• a: 4.7692 ± 0.0001 Å
• b: 9.6442 ± 0.0002 Å
• c: 17.4049 ± 0.0003 Å
• α: 89.77 ± 0.0001°
• β: 87.589 ± 0.001°
• γ: 80.061 ± 0.001°
• Cell volume: 787.82 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes