Information card for entry 2021368

Structure parameters

• Chemical name: 1,3-Diethyl-5-propionyl-2-thioxodihydropyrimidine-4,6(1<i>H</i>,5<i>H</i>)-dione
• Formula: C11 H16 N2 O3 S
• Calculated formula: C11 H16 N2 O3 S
• SMILES: O=C1C(=C(CC)O)C(=O)N(CC)C(=S)N1CC
• Title of publication: Crystal structure, spectroscopic studies and theoretical studies of thiobarbituric acid derivatives: understanding the hydrogen-bonding patterns
• Authors of publication: Sharma, Anamika; Zamisa, Sizwe J.; Noki, Sikabwe; Almarhoon, Zainab; El-Faham, Ayman; de la Torre, Beatriz G.; Albericio, Fernando
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 4.914 ± 0.0001 Å
• b: 12.945 ± 0.0003 Å
• c: 9.763 ± 0.0003 Å
• α: 90°
• β: 103.474 ± 0.001°
• γ: 90°
• Cell volume: 603.95 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes