Information card for entry 2021370

Structure parameters

• Chemical name: 1,3-Diethyl-4,6-dioxo-2-thioxo-<i.N</i>-(<i>p</i>-tolyl)hexahydropyrimidine-5-carbothioamide
• Formula: C16 H19 N3 O2 S2
• Calculated formula: C16 H19 N3 O2 S2
• SMILES: CCN1C(=C(C(=S)Nc2ccc(C)cc2)C(=O)N(C1=S)CC)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: 4.8156 ± 0.0002 Å
• b: 21.7395 ± 0.0007 Å
• c: 15.1912 ± 0.0005 Å
• α: 90°
• β: 95.656 ± 0.001°
• γ: 90°
• Cell volume: 1582.6 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes