Information card for entry 2225129

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5-fluoro-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 Cl F O2 S
• Calculated formula: C15 H10 Cl F O2 S
• SMILES: Clc1ccc(c2c(S(=O)C)c3cc(F)ccc3o2)cc1
• Title of publication: 2-(4-Chlorophenyl)-5-fluoro-3-methylsulfinyl-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: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o364
• a: 7.7088 ± 0.0005 Å
• b: 8.5241 ± 0.0005 Å
• c: 11.6369 ± 0.0007 Å
• α: 74.572 ± 0.003°
• β: 70.893 ± 0.003°
• γ: 67.109 ± 0.003°
• Cell volume: 657.13 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes