Information card for entry 2227820

Structure parameters

• Chemical name: 3-(4-Chlorophenylsulfinyl)-2,5-dimethyl-1-benzofuran
• Formula: C16 H13 Cl O2 S
• Calculated formula: C16 H13 Cl O2 S
• SMILES: Clc1ccc(S(=O)c2c3cc(ccc3oc2C)C)cc1
• Title of publication: 3-(4-Chlorophenylsulfinyl)-2,5-dimethyl-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: 10
• Pages of publication: o2551
• a: 12.7673 ± 0.0019 Å
• b: 11.0206 ± 0.0018 Å
• c: 11.1232 ± 0.0017 Å
• α: 90°
• β: 113.674 ± 0.006°
• γ: 90°
• Cell volume: 1433.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes