Information card for entry 2020466

Structure parameters

• Chemical name: 5-Carboxyuracil <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C8 H11 N3 O5
• Calculated formula: C8 H11 N3 O5
• SMILES: N1C(=O)NC(=O)C(C(=O)O)=C1.N(C)(C)C=O
• Title of publication: Eight new crystal structures of 5-(hydroxymethyl)uracil, 5-carboxyuracil and 5-carboxy-2-thiouracil: insights into the hydrogen-bonded networks and the predominant conformations of the C5-bound residues
• Authors of publication: Seiler, Vanessa Kristina; Hützler, Wilhelm Maximilian; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 379 - 388
• a: 8.671 ± 0.003 Å
• b: 12.394 ± 0.002 Å
• c: 9.381 ± 0.002 Å
• α: 90°
• β: 90.17 ± 0.02°
• γ: 90°
• Cell volume: 1008.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1153
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes