Information card for entry 2234332

Structure parameters

• Chemical name: 3-(3-Chlorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran
• Formula: C17 H15 Cl O2 S
• Calculated formula: C17 H15 Cl O2 S
• SMILES: Clc1cc(S(=O)c2c3cc(cc(c3oc2C)C)C)ccc1
• Title of publication: 3-(3-Chlorophenylsulfinyl)-2,5,7-trimethyl-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: 4
• Pages of publication: o943
• a: 6.1701 ± 0.0001 Å
• b: 11.667 ± 0.0002 Å
• c: 12.1123 ± 0.0003 Å
• α: 112.965 ± 0.001°
• β: 99.114 ± 0.001°
• γ: 103.698 ± 0.001°
• Cell volume: 748.7 ± 0.03 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: 0.0375
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes