Information card for entry 2238162

Structure parameters

• Chemical name: 5-Fluoro-2-(4-fluorophenyl)-7-methyl-3-phenylsulfinyl-1-benzofuran
• Formula: C21 H14 F2 O2 S
• Calculated formula: C21 H14 F2 O2 S
• SMILES: S(=O)(c1c2cc(F)cc(c2oc1c1ccc(F)cc1)C)c1ccccc1
• Title of publication: 5-Fluoro-2-(4-fluorophenyl)-7-methyl-3-phenylsulfinyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1187
• a: 12.3698 ± 0.0008 Å
• b: 7.9967 ± 0.0005 Å
• c: 17.4195 ± 0.001 Å
• α: 90°
• β: 100.323 ± 0.004°
• γ: 90°
• Cell volume: 1695.2 ± 0.18 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: 0.0664
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes