Information card for entry 2020560

Structure parameters

• Chemical name: 6-Methoxymethyl-2-thiouracil‒1-methylpyrrolidin-2-one (1/1)
• Formula: C11 H17 N3 O3 S
• Calculated formula: C11 H17 N3 O3 S
• SMILES: N1C(=S)NC(=O)C=C1COC.N1(C)C(=O)CCC1
• Title of publication: 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• a: 6.7673 ± 0.0013 Å
• b: 9.9189 ± 0.0015 Å
• c: 10.4097 ± 0.0017 Å
• α: 82.868 ± 0.013°
• β: 74.093 ± 0.013°
• γ: 74.741 ± 0.013°
• Cell volume: 647.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes