Information card for entry 2218404

Structure parameters

• Chemical name: 2,4,6,7-Tetramethyl-3-phenylsulfinyl-1-benzofuran
• Formula: C18 H18 O2 S
• Calculated formula: C18 H18 O2 S
• SMILES: S(=O)(c1c2c(cc(c(c2oc1C)C)C)C)c1ccccc1
• Title of publication: 2,4,6,7-Tetramethyl-3-phenylsulfinyl-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: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1143
• a: 12.0402 ± 0.0006 Å
• b: 19.673 ± 0.001 Å
• c: 6.4399 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1525.4 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes