Information card for entry 2240166

Structure parameters

• Chemical name: 5-Chloro-2,4,6-trimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Formula: C18 H17 Cl O2 S
• Calculated formula: C18 H17 Cl O2 S
• SMILES: c1(c2c(c(c(cc2oc1C)C)Cl)C)S(=O)c1ccc(cc1)C
• Title of publication: Crystal structure of 5-chloro-2,4,6-trimethyl-3-(4-methylphenylsulfinyl)-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: 12
• Pages of publication: o1233 - o1234
• a: 8.7938 ± 0.0002 Å
• b: 9.1775 ± 0.0003 Å
• c: 10.7298 ± 0.0003 Å
• α: 86.571 ± 0.001°
• β: 69.157 ± 0.001°
• γ: 81.093 ± 0.002°
• Cell volume: 799.51 ± 0.04 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: 0.0487
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes