Information card for entry 2243588

Structure parameters

• Chemical name: 5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C4 H4 Cl2 N2 O3
• Calculated formula: C4 H4 Cl2 N2 O3
• SMILES: ClC1(Cl)C(O)NC(=O)NC1=O
• Title of publication: 5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione: molecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO~4~)~2~ as a new catalyst
• Authors of publication: Novikov, Anton P.; Ryagin, Sergey N.; Grigoriev, Mikhail S.; Safonov, Alexey V.; German, Konstantin E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1557 - 1561
• a: 19.9042 ± 0.001 Å
• b: 6.6243 ± 0.0004 Å
• c: 10.5636 ± 0.0007 Å
• α: 90°
• β: 90.819 ± 0.004°
• γ: 90°
• Cell volume: 1392.68 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes