Information card for entry 2237008

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfonyl)-5-ethyl-2-methyl-1-benzofuran
• Formula: C17 H15 Br O3 S
• Calculated formula: C17 H15 Br O3 S
• SMILES: Brc1ccc(S(=O)(=O)c2c3c(oc2C)ccc(c3)CC)cc1
• Title of publication: 3-(4-Bromophenylsulfonyl)-5-ethyl-2-methyl-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: 12
• Pages of publication: o3487
• a: 10.2785 ± 0.0003 Å
• b: 10.2785 ± 0.0003 Å
• c: 15.2899 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1615.34 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0666
• 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