Information card for entry 2227438

Structure parameters

• Chemical name: 5-Chloro-3-(4-fluorophenylsulfonyl)-2-methyl-1-benzofuran
• Formula: C15 H10 Cl F O3 S
• Calculated formula: C15 H10 Cl F O3 S
• SMILES: Clc1cc2c(S(=O)(=O)c3ccc(cc3)F)c(oc2cc1)C
• Title of publication: 5-Chloro-3-(4-fluorophenylsulfonyl)-2-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: 9
• Pages of publication: o2350
• a: 7.341 ± 0.002 Å
• b: 9.138 ± 0.002 Å
• c: 11.347 ± 0.003 Å
• α: 71.161 ± 0.012°
• β: 79.177 ± 0.011°
• γ: 69.108 ± 0.01°
• Cell volume: 670.8 ± 0.3 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: 0.0374
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes