Information card for entry 2019376

Structure parameters

• Chemical name: 5,6-Dimethyl-2-thiouracil‒1-methylpyrrolidin-2-one (1/1)
• Formula: C11 H17 N3 O2 S
• Calculated formula: C11 H17 N3 O2 S
• SMILES: N1C(=S)NC(=O)C(C)=C1C.N1(C)C(=O)CCC1
• Title of publication: N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 241 - 249
• a: 15.2437 ± 0.0006 Å
• b: 6.8275 ± 0.0017 Å
• c: 23.555 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2451.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes