Information card for entry 2225754

Structure parameters

• Chemical name: 5-Chloro-3-ethylsulfinyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran
• Formula: C17 H14 Cl F O2 S
• Calculated formula: C17 H14 Cl F O2 S
• SMILES: Clc1cc2c(S(=O)CC)c(c3ccc(F)cc3)oc2c(c1)C
• Title of publication: 5-Chloro-3-ethylsulfinyl-2-(4-fluorophenyl)-7-methyl-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: 4
• Pages of publication: o886
• a: 7.3395 ± 0.0001 Å
• b: 10.5618 ± 0.0002 Å
• c: 11.2281 ± 0.0002 Å
• α: 65.357 ± 0.001°
• β: 85.232 ± 0.001°
• γ: 69.939 ± 0.001°
• Cell volume: 741.28 ± 0.02 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes