Information card for entry 4023699

Structure parameters

• Formula: C11 H14 O4 S
• Calculated formula: C11 H14 O4 S
• SMILES: S1C2(C(=O)OC(OC2=O)(C)C)CC=C(C)C1
• 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: 7.5897 ± 0.0008 Å
• b: 9.957 ± 0.006 Å
• c: 15.34 ± 0.003 Å
• α: 90°
• β: 99.483 ± 0.011°
• γ: 90°
• Cell volume: 1143.5 ± 0.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No