Information card for entry 2019876

Structure parameters

• Chemical name: 6-Methyl-2-thiouracil‒2,4-diaminopyrimidine‒1-methylpyrrolidin-2-one (1/1/2)
• Formula: C19 H30 N8 O3 S
• Calculated formula: C19 H30 N8 O3 S
• SMILES: N1C(=S)NC(=O)C=C1C.n1c(N)nc(N)cc1.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1
• Title of publication: Cocrystals of 6-methyl-2-thiouracil: presence of the acceptor‒donor‒acceptor/donor‒acceptor‒donor synthon
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 13.9475 ± 0.0005 Å
• b: 8.1618 ± 0.0003 Å
• c: 40.9157 ± 0.0014 Å
• α: 90°
• β: 98.148 ± 0.003°
• γ: 90°
• Cell volume: 4610.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes