Information card for entry 2239949

Structure parameters

• Chemical name: 5-Chloro-3-(4-fluorophenylsulfonyl)-2,7-dimethyl-1-benzofuran
• Formula: C16 H12 Cl F O3 S
• Calculated formula: C16 H12 Cl F O3 S
• SMILES: Clc1cc2c(S(=O)(=O)c3ccc(F)cc3)c(oc2c(c1)C)C
• Title of publication: 5-Chloro-3-(4-fluorophenylsulfonyl)-2,7-dimethyl-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: o1065 - o1066
• a: 8.4338 ± 0.0003 Å
• b: 9.9171 ± 0.0003 Å
• c: 10.1059 ± 0.0003 Å
• α: 73.988 ± 0.002°
• β: 66.155 ± 0.002°
• γ: 73.629 ± 0.002°
• Cell volume: 729.02 ± 0.04 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: 0.0424
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0979
• 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