Information card for entry 2212872

Structure parameters

• Chemical name: 2,5-Dimethyl-3-methylsulfinyl-1-benzofuran
• Formula: C11 H12 O2 S
• Calculated formula: C11 H12 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)C)C
• Title of publication: 2,5-Dimethyl-3-methylsulfinyl-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: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1823 - o1824
• a: 5.1585 ± 0.0003 Å
• b: 16.817 ± 0.001 Å
• c: 12.1408 ± 0.0008 Å
• α: 90°
• β: 94.835 ± 0.001°
• γ: 90°
• Cell volume: 1049.47 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes