Information card for entry 2019374

Structure parameters

• Chemical name: 5-Methoxy-2-thiouracil‒dimethylacetamide (1/1)
• Formula: C9 H15 N3 O3 S
• Calculated formula: C9 H15 N3 O3 S
• 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: 13.225 ± 0.003 Å
• b: 6.4726 ± 0.0008 Å
• c: 13.867 ± 0.003 Å
• α: 90°
• β: 97.17 ± 0.015°
• γ: 90°
• Cell volume: 1177.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No