Information card for entry 2214199

Structure parameters

• Chemical name: 5-Ethyl-2-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C12 H14 O2 S
• Calculated formula: C12 H14 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)CC)C
• Title of publication: 5-Ethyl-2-methyl-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: 7
• Pages of publication: o3166 - o3166
• a: 8.0314 ± 0.0006 Å
• b: 8.7673 ± 0.0007 Å
• c: 8.9017 ± 0.0007 Å
• α: 97.74 ± 0.001°
• β: 108.721 ± 0.001°
• γ: 107.289 ± 0.001°
• Cell volume: 548.17 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1073
• 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