Information card for entry 2230397

Structure parameters

• Chemical name: 2,4,5,6-Tetramethyl-3-phenylsulfinyl-1-benzofuran
• Formula: C18 H18 O2 S
• Calculated formula: C18 H18 O2 S
• SMILES: S(=O)(c1c2c(c(c(cc2oc1C)C)C)C)c1ccccc1
• Title of publication: 2,4,5,6-Tetramethyl-3-phenylsulfinyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1512
• a: 14.2611 ± 0.0005 Å
• b: 6.0661 ± 0.0002 Å
• c: 17.2436 ± 0.0007 Å
• α: 90°
• β: 99.74 ± 0.002°
• γ: 90°
• Cell volume: 1470.23 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes