Information card for entry 2227829

Structure parameters

• Chemical name: 3-(4-Chlorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran
• Formula: C17 H15 Cl O2 S
• Calculated formula: C17 H15 Cl O2 S
• SMILES: Clc1ccc(S(=O)c2c3cc(cc(c3oc2C)C)C)cc1
• Title of publication: 3-(4-Chlorophenylsulfinyl)-2,5,7-trimethyl-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: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2325
• a: 6.079 ± 0.0012 Å
• b: 10.2232 ± 0.0019 Å
• c: 12.514 ± 0.002 Å
• α: 84.474 ± 0.009°
• β: 80.121 ± 0.009°
• γ: 85.991 ± 0.009°
• Cell volume: 761.5 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes