Information card for entry 1505496

Structure parameters

• Common name: Me2 3T O2
• Formula: C22 H28 O2 S3
• Calculated formula: C22 H28 O2 S3
• SMILES: CCCCC1=C(c2ccc(s2)C)S(=O)(=O)C(=C1CCCC)c1ccc(s1)C
• Title of publication: Reverse selectivity in m-CPBA oxidation of oligothiophenes to sulfones.
• Authors of publication: Pappenfus, Ted M.; Melby, Jacob H.; Hansen, Brent B.; Sumption, Devin M.; Hubers, Scott A.; Janzen, Daron E.; Ewbank, Paul C.; McGee, Kari A.; Burand, Michael W.; Mann, Kent R.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 3721 - 3724
• a: 8.7636 ± 0.0015 Å
• b: 11.4311 ± 0.0019 Å
• c: 22.392 ± 0.004 Å
• α: 84.673 ± 0.003°
• β: 84.832 ± 0.003°
• γ: 83.554 ± 0.003°
• Cell volume: 2212.2 ± 0.7 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: 0.0829
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.125
• 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: Yes
• Has Fobs: No