Information card for entry 2015358

Structure parameters

• Common name: (1-thyminyl)acetamide
• Chemical name: (1-thyminyl)acetamide(5-methyl-2,4-dioxo-1,2,3,4- tetrahydropyrimidin-1-yl)acetamide
• Formula: C7 H9 N3 O3
• Calculated formula: C7 H9 N3 O3
• SMILES: N1(CC(=O)N)C(=O)NC(=O)C(C)=C1
• Title of publication: Molecular packing in (5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• Authors of publication: Borowiak, Teresa; Dutkiewicz, Grzegorz; Spychała, Jarosław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o344 - o345
• a: 8.0388 ± 0.0001 Å
• b: 6.1476 ± 0.0001 Å
• c: 15.839 ± 0.0001 Å
• α: 90°
• β: 92.923 ± 0.001°
• γ: 90°
• Cell volume: 781.734 ± 0.017 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes