Information card for entry 2233427

Structure parameters

• Chemical name: 3-(3-Chlorophenylsulfinyl)-2,4,6,7-tetramethyl-1-benzofuran
• Formula: C18 H17 Cl O2 S
• Calculated formula: C18 H17 Cl O2 S
• SMILES: S(=O)(c1c2c(cc(c(c2oc1C)C)C)C)c1cccc(Cl)c1
• Title of publication: 3-(3-Chlorophenylsulfinyl)-2,4,6,7-tetramethyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o534
• a: 7.4198 ± 0.0001 Å
• b: 7.9792 ± 0.0001 Å
• c: 14.5014 ± 0.0002 Å
• α: 105.965 ± 0.001°
• β: 95.732 ± 0.001°
• γ: 103.965 ± 0.001°
• Cell volume: 788.211 ± 0.019 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: 0.0372
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes