5,5-Dichloro-6-hydroxydihydropyrimidine-2,4(1H,3H)-dione: molecular and crystal structure, Hirshfeld surface analysis and the new route for synthesis with Mg(ReO4)2 as a new catalyst
| Autor: | Alexey Safonov, Grigoriev, Konstantin E. German, A.P. Novikov, S.N. Ryagin |
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| Rok vydání: | 2020 |
| Předmět: |
crystal structure
pyrimidine Pyrimidine halogen bonds Crystal structure 010402 general chemistry Ring (chemistry) 01 natural sciences Catalysis Crystal chemistry.chemical_compound hirshfeld surface analysis Mole uracil General Materials Science Crystallography 010405 organic chemistry Hydrogen bond General Chemistry Condensed Matter Physics 0104 chemical sciences chemistry QD901-999 hydrogen bonds Halogen |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 76, Iss 10, Pp 1557-1561 (2020) |
| ISSN: | 2056-9890 |
| DOI: | 10.1107/s2056989020011809 |
| Popis: | The molecular and crystal structures of the title compound, C4H4Cl2N2O3, were investigated by single-crystal X-ray diffraction and a Hirshfeld surface analysis. The title compound was synthesized by a new type of reaction using Mg(ReO4)2 as a new catalyst and a possible mechanism for this reaction is proposed. The six-membered ring adopts a half-chair conformation. In the crystal, hydrogen bonds connect the molecules into double layers, which are connected to each other by halogen bonds. The Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from O...H/H...O (35.8%), Cl...Cl (19.6%), Cl...H/H...Cl (17.0%), H...H (8.3%), C...O/O...C (4.3%), Cl...O/O...Cl (4.2%) and O...O (4.1%) contacts. |
| Databáze: | OpenAIRE |
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