Information card for entry 2239264

Structure parameters

• Chemical name: 5-Chloro-3-ethylsulfinyl-7-methyl-2-(4-methylphenyl)-1-benzofuran
• Formula: C18 H17 Cl O2 S
• Calculated formula: C18 H17 Cl O2 S
• SMILES: Clc1cc2c(S(=O)CC)c(oc2c(c1)C)c1ccc(cc1)C
• Title of publication: 5-Chloro-3-ethylsulfinyl-7-methyl-2-(4-methylphenyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o458
• a: 7.3638 ± 0.0005 Å
• b: 10.2524 ± 0.0006 Å
• c: 11.8335 ± 0.0007 Å
• α: 68.949 ± 0.003°
• β: 89.362 ± 0.003°
• γ: 71.46 ± 0.003°
• Cell volume: 785.11 ± 0.09 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: 0.038
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes