Information card for entry 2239838

Structure parameters

• Chemical name: 5-Chloro-2-(3-fluorophenyl)-3-methylsulfinyl-1- benzofuran
• Formula: C15 H10 Cl F O2 S
• Calculated formula: C15 H10 Cl F O2 S
• SMILES: Clc1cc2c(S(=O)C)c(oc2cc1)c1cccc(F)c1
• Title of publication: Crystal structure of 5-chloro-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: 9
• Pages of publication: o991 - o992
• a: 8.0038 ± 0.0001 Å
• b: 8.4322 ± 0.0001 Å
• c: 10.6782 ± 0.0002 Å
• α: 88.933 ± 0.001°
• β: 81.008 ± 0.001°
• γ: 66.859 ± 0.001°
• Cell volume: 653.812 ± 0.017 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes