Information card for entry 4023698

Structure parameters

• Formula: C12 H14 O6 S
• Calculated formula: C12 H14 O6 S
• SMILES: C1C=CC(C2(C(=O)OC(C)(C)OC2=O)S1)C(=O)OC
• Title of publication: Mechanism and Regioselectivity of the Cycloaddition of Thiones Derived from Meldrum's Acid, Malonates, or Other Dicarbonyls
• Authors of publication: Stéphane Perreault; Maude Poirier; Pascal Léviellé; Olivier René; Pascal Joly; Yves Dory; Claude Spino
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7457 - 7466
• a: 10.055 ± 0.007 Å
• b: 12.797 ± 0.009 Å
• c: 10.247 ± 0.006 Å
• α: 90°
• β: 92.85 ± 0.06°
• γ: 90°
• Cell volume: 1316.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1296
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No