Information card for entry 2021371

Structure parameters

• Chemical name: 5-(1-Aminoethylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1<i>H</i>,5<i>H</i>)-dione
• Formula: C10 H15 N3 O2 S
• Calculated formula: C10 H15 N3 O2 S
• SMILES: CC(=C1C(=O)N(CC)C(=S)N(C1=O)CC)N
• 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: 12.8983 ± 0.0004 Å
• b: 9.8458 ± 0.0003 Å
• c: 18.2217 ± 0.0006 Å
• α: 90°
• β: 98.25 ± 0.002°
• γ: 90°
• Cell volume: 2290.1 ± 0.13 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: 0.0399
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes