Information card for entry 2020470

Structure parameters

• Chemical name: 4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid dimethyl sulfoxide monosolvate
• Formula: C7 H10 N2 O4 S2
• Calculated formula: C7 H10 N2 O4 S2
• SMILES: N1C(=S)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: 7.0475 ± 0.0009 Å
• b: 8.9534 ± 0.0012 Å
• c: 9.2802 ± 0.0013 Å
• α: 115.79 ± 0.01°
• β: 95.753 ± 0.011°
• γ: 95.791 ± 0.01°
• Cell volume: 517.72 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes