Information card for entry 2239936

Structure parameters

• Chemical name: 2,5-Dimethyl-3-(3-methylphenylsulfonyl)-1-benzofuran
• Formula: C17 H16 O3 S
• Calculated formula: C17 H16 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C)c1cccc(c1)C
• Title of publication: Crystal structure of 2,5-dimethyl-3-(3-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: o1073 - o1074
• a: 9.8769 ± 0.0002 Å
• b: 11.319 ± 0.0002 Å
• c: 13.132 ± 0.0002 Å
• α: 90°
• β: 101.951 ± 0.001°
• γ: 90°
• Cell volume: 1436.29 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes