Information card for entry 1555909

Structure parameters

• Formula: C16 H16 O3 S
• Calculated formula: C16 H16 O3 S
• SMILES: c1(ccccc1)S(=O)(=O)C/C=C(\CO)c1ccccc1
• Title of publication: Palladium-Catalyzed Stereoselective Formation of Substituted Allylic Thioethers and Sulfones.
• Authors of publication: Gómez, José Enrique; Guo, Wusheng; Kleij, Arjan W.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6042 - 6045
• a: 7.9679 ± 0.0003 Å
• b: 11.4739 ± 0.0005 Å
• c: 14.9692 ± 0.0006 Å
• α: 90°
• β: 93.356 ± 0.001°
• γ: 90°
• Cell volume: 1366.18 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No