Open Access
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volume 76
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issue 10
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pages 1557-1561
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
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Medical University REAVIZ, Moscow branch, Krasnobogatyrskaya 2, 107564 Moscow, Russian Federation
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Publication type: Journal Article
Publication date: 2020-09-04
scimago Q4
wos Q4
SJR: 0.197
CiteScore: 1.2
Impact factor: 0.6
ISSN: 20569890
PubMed ID:
33117563
General Chemistry
Condensed Matter Physics
General Materials Science
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.
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Novikov A. P. et al. 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 // Acta Crystallographica Section E: Crystallographic Communications. 2020. Vol. 76. No. 10. pp. 1557-1561.
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Novikov A. P., Ryagin S. N., Grigoriev M. S., Safonov A. V., German K. E. 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 // Acta Crystallographica Section E: Crystallographic Communications. 2020. Vol. 76. No. 10. pp. 1557-1561.
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TY - JOUR
DO - 10.1107/S2056989020011809
UR - https://journals.iucr.org/paper?S2056989020011809
TI - 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
T2 - Acta Crystallographica Section E: Crystallographic Communications
AU - Novikov, Anton P.
AU - Ryagin, Sergey N.
AU - Grigoriev, Mikhail S.
AU - Safonov, Alexey V.
AU - German, Konstantin E.
PY - 2020
DA - 2020/09/04
PB - International Union of Crystallography (IUCr)
SP - 1557-1561
IS - 10
VL - 76
PMID - 33117563
SN - 2056-9890
ER -
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@article{2020_Novikov,
author = {Anton P. Novikov and Sergey N. Ryagin and Mikhail S. Grigoriev and Alexey V. Safonov and Konstantin E. German},
title = {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},
journal = {Acta Crystallographica Section E: Crystallographic Communications},
year = {2020},
volume = {76},
publisher = {International Union of Crystallography (IUCr)},
month = {sep},
url = {https://journals.iucr.org/paper?S2056989020011809},
number = {10},
pages = {1557--1561},
doi = {10.1107/S2056989020011809}
}
Cite this
MLA
Copy
Novikov, Anton P., et al. “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.” Acta Crystallographica Section E: Crystallographic Communications, vol. 76, no. 10, Sep. 2020, pp. 1557-1561. https://journals.iucr.org/paper?S2056989020011809.