Information card for entry 2238226

Structure parameters

• Chemical name: 5-Chloro-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C16 H13 Cl O3 S
• Calculated formula: C16 H13 Cl O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1cc(Cl)cc2
• Title of publication: 5-Chloro-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1050
• a: 7.3725 ± 0.0002 Å
• b: 10.0967 ± 0.0003 Å
• c: 20.8173 ± 0.0007 Å
• α: 98.086 ± 0.001°
• β: 99.547 ± 0.002°
• γ: 106.547 ± 0.001°
• Cell volume: 1435.62 ± 0.08 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: 0.0446
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes