Information card for entry 2218072

Structure parameters

• Chemical name: 5-Bromo-2-methyl-3-phenylsulfonyl-1-benzofuran
• Formula: C15 H11 Br O3 S
• Calculated formula: C15 H11 Br O3 S
• SMILES: Brc1cc2c(S(=O)(=O)c3ccccc3)c(oc2cc1)C
• Title of publication: 5-Bromo-2-methyl-3-phenylsulfonyl-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: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o793
• a: 7.337 ± 0.001 Å
• b: 11.345 ± 0.001 Å
• c: 16.602 ± 0.002 Å
• α: 90°
• β: 94.582 ± 0.003°
• γ: 90°
• Cell volume: 1377.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes