Title of article :
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
Author/Authors :
Novikov, Anton P. Peoples' Friendship University of Russia, Russian Federation , Ryagin, Sergey N. Medical University REAVIZ - Moscow branch, Russian Federation , Grigoriev, Mikhail S. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry - Russian Academy of Sciences, Russian Federation , Safonov, Alexey V. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry - Russian Academy of Sciences, Russian Federation , German, Konstantin E. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry - Russian Academy of Sciences, Russian Federation
Abstract :
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.
Keywords :
crystal structure , uracil , pyrimidine , hydrogen bonds , Hirshfeld surface analysis
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
