Information card for entry 2020467

Structure parameters

• Chemical name: 5-Carboxyuracil dimethyl sulfoxide monosolvate
• Formula: C7 H10 N2 O5 S
• Calculated formula: C7 H10 N2 O5 S
• SMILES: N1C(=O)NC(=O)C(C(=O)O)=C1.S(=O)(C)C
• 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: 6.9341 ± 0.0009 Å
• b: 6.9015 ± 0.0005 Å
• c: 20.919 ± 0.003 Å
• α: 90°
• β: 96.604 ± 0.01°
• γ: 90°
• Cell volume: 994.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes