Information card for entry 1529502

Structure parameters

• Common name: 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro -4H-pyrano[2,3-d]pyrimidin-4-one
• Formula: C14 H22 N2 O3 S
• Calculated formula: C14 H22 N2 O3 S
• SMILES: S=C1N(C(=O)C2=C(O[C@](O)(CC2(C)C)C)N1CC)CC
• Title of publication: New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl- 2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy.
• Authors of publication: N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; Yu.V. Goryunov; V.V. Atuchin
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2015
• Journal volume: 1102
• Journal issue: 0
• Pages of publication: 101 - 107
• a: 9.7454 ± 0.0004 Å
• b: 11.2225 ± 0.0004 Å
• c: 13.9171 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522.08 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes