Information card for entry 2021367

Structure parameters

• Chemical name: 5-Acetyl-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1<i>H</i>,5<i>H</i>)-dione
• Formula: C10 H14 N2 O3 S
• Calculated formula: C10 H14 N2 O3 S
• SMILES: CCN1C(=S)N(CC)C(=O)C(=C(C)O)C1=O
• 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: 4.6212 ± 0.0001 Å
• b: 12.5742 ± 0.0004 Å
• c: 19.3936 ± 0.0006 Å
• α: 90°
• β: 92.869 ± 0.001°
• γ: 90°
• Cell volume: 1125.51 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes