Information card for entry 2020471

Structure parameters

• Chemical name: 4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid 1,4-dioxane sesquisolvate
• Formula: C11 H16 N2 O6 S
• Calculated formula: C11 H16 N2 O6 S
• SMILES: C1(=S)NC=C(C(=O)N1)C(=O)O.C1OCCOC1.C1OCCOC1
• 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: 5.2819 ± 0.0007 Å
• b: 10.3542 ± 0.0012 Å
• c: 13.0071 ± 0.0015 Å
• α: 89.377 ± 0.01°
• β: 85.143 ± 0.01°
• γ: 77.7 ± 0.01°
• Cell volume: 692.51 ± 0.15 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: 0.0431
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes