Information card for entry 2239909

Structure parameters

• Chemical name: 5-Chloro-2,7-dimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C17 H15 Cl O3 S
• Calculated formula: C17 H15 Cl O3 S
• SMILES: Clc1cc2c(S(=O)(=O)c3ccc(cc3)C)c(oc2c(c1)C)C
• Title of publication: Crystal structure of 5-chloro-2,7-dimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1018 - o1019
• a: 8.2757 ± 0.0002 Å
• b: 9.674 ± 0.0002 Å
• c: 10.1564 ± 0.0002 Å
• α: 76.655 ± 0.001°
• β: 75.673 ± 0.001°
• γ: 76.355 ± 0.001°
• Cell volume: 752.64 ± 0.03 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: 0.0407
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes