Information card for entry 2208704

Structure parameters

• Chemical name: 3-Methyl-5-nitrouracil
• Formula: C5 H5 N3 O4
• Calculated formula: C5 H5 N3 O4
• SMILES: N1C(=O)N(C)C(=O)C(N(=O)=O)=C1
• Title of publication: 3-Methyl-5-nitrouracil
• Authors of publication: Wagner, Paweł; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1257 - o1259
• a: 5.751 ± 0.0012 Å
• b: 10.176 ± 0.002 Å
• c: 11.775 ± 0.002 Å
• α: 90°
• β: 100.69 ± 0.03°
• γ: 90°
• Cell volume: 677.1 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes