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

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. © 2020 International Union of Crystallography. All rights reserved.

Авторы
Novikov A.P. 1, 2 , Ryagin S.N.3 , Grigoriev M.S.2 , Safonov A.V.2 , German K.E.2
Издательство
International Union of Crystallography
Язык
Английский
Страницы
1557-1561
Статус
Опубликовано
Том
76
Год
2020
Организации
  • 1 Peoples' Friendship University of Russia, 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation
  • 2 A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, 31 Leninsky Prospekt bldg 4, Moscow, 119071, Russian Federation
  • 3 Medical University REAVIZ, Moscow branch, Krasnobogatyrskaya 2, Moscow, 107564, Russian Federation
Ключевые слова
Crystal structure; Halogen bonds; Hirshfeld surface analysis; Hydrogen bonds; Pyrimidine; Uracil
Дата создания
02.11.2020
Дата изменения
02.11.2020
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/64359/