Information card for entry 2235537

Structure parameters

• Chemical name: 5-Bromo-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C16 H13 Br O3 S
• Calculated formula: C16 H13 Br O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1cc(Br)cc2
• Title of publication: 5-Bromo-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: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2143
• a: 7.2126 ± 0.0002 Å
• b: 10.3607 ± 0.0003 Å
• c: 11.1748 ± 0.0003 Å
• α: 112.987 ± 0.002°
• β: 90.34 ± 0.002°
• γ: 107.903 ± 0.002°
• Cell volume: 723.93 ± 0.04 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: 0.0455
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes