Information card for entry 2239201

Structure parameters

• Chemical name: 5-Fluoro-2-methyl-3-(3-methylphenylsulfonyl)-1-benzofuran
• Formula: C16 H13 F O3 S
• Calculated formula: C16 H13 F O3 S
• SMILES: Cc1cccc(c1)S(=O)(=O)c1c(C)oc2c1cc(F)cc2
• Title of publication: 5-Fluoro-2-methyl-3-(3-methylphenylsulfonyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o482
• a: 7.4406 ± 0.0001 Å
• b: 9.1291 ± 0.0002 Å
• c: 11.2073 ± 0.0002 Å
• α: 82.891 ± 0.001°
• β: 73.301 ± 0.001°
• γ: 77.613 ± 0.001°
• Cell volume: 710.62 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1028
• 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