Information card for entry 2240088

Structure parameters

• Chemical name: 5-Fluoro-2-(3-fluorophenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 F2 O2 S
• Calculated formula: C15 H10 F2 O2 S
• SMILES: S(=O)(c1c2cc(F)ccc2oc1c1cccc(F)c1)C
• Title of publication: Crystal structure of 5-fluoro-2-(3-fluorophenyl)-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1168
• a: 8.4826 ± 0.0002 Å
• b: 16.6307 ± 0.0004 Å
• c: 9.7493 ± 0.0002 Å
• α: 90°
• β: 113.756 ± 0.001°
• γ: 90°
• Cell volume: 1258.81 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes