Information card for entry 2239957

Structure parameters

• Chemical name: 5-Chloro-3-(4-fluorophenylsulfinyl)-2,4,6-trimethyl-1-benzofuran
• Formula: C17 H14 Cl F O2 S
• Calculated formula: C17 H14 Cl F O2 S
• SMILES: Clc1c(c2c(S(=O)c3ccc(F)cc3)c(oc2cc1C)C)C
• Title of publication: Crystal structure of 5-chloro-3-(4-fluorophenylsulfinyl)-2,4,6-trimethyl-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: 10
• Pages of publication: o1078 - o1079
• a: 21.7503 ± 0.0003 Å
• b: 10.6444 ± 0.0002 Å
• c: 16.4061 ± 0.0003 Å
• α: 90°
• β: 126.622 ± 0.001°
• γ: 90°
• Cell volume: 3048.49 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes