Information card for entry 2218791

Structure parameters

• Chemical name: 5-Chloro-2-methyl-3-phenylsulfonyl-1-benzofuran
• Formula: C15 H11 Cl O3 S
• Calculated formula: C15 H11 Cl O3 S
• SMILES: Clc1cc2c(S(=O)(=O)c3ccccc3)c(oc2cc1)C
• Title of publication: 5-Chloro-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: 7
• Pages of publication: o1190
• a: 7.4029 ± 0.0007 Å
• b: 9.2669 ± 0.0009 Å
• c: 20.889 ± 0.002 Å
• α: 100.953 ± 0.002°
• β: 95.626 ± 0.002°
• γ: 104.212 ± 0.002°
• Cell volume: 1348 ± 0.2 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: 0.0497
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes