Information card for entry 2235543

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfonyl)-5-chloro-2-methyl-1-benzofuran
• Formula: C15 H10 Br Cl O3 S
• Calculated formula: C15 H10 Br Cl O3 S
• SMILES: Brc1ccc(S(=O)(=O)c2c3cc(Cl)ccc3oc2C)cc1
• Title of publication: 3-(4-Bromophenylsulfonyl)-5-chloro-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: 7
• Pages of publication: o2027
• a: 7.1089 ± 0.0002 Å
• b: 10.4169 ± 0.0003 Å
• c: 11.0217 ± 0.0003 Å
• α: 69.659 ± 0.002°
• β: 89.526 ± 0.002°
• γ: 71.632 ± 0.001°
• Cell volume: 721.58 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes