Raltegravir monohydrate

Yamuna, T. S. and Jasinski, Jerry P. and Anderson, Brian J. and Yathirajan, H. S. and Kaur, Manpreet (2013) Raltegravir monohydrate. Acta Crystallographica Section E, 69 (12). o1743-o1744. ISSN 2056-9890

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Official URL: https://doi.org/10.1107/S1600536813029747

Abstract

The hydrated title compound [systematic name: N-(4-fluoro­benz­yl)-5-hy­droxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxa­diazol-2-ylcarbon­yl)amino]­eth­yl}-6-oxo-1,6-di­hydro­pyrimidine-4-carb­oxamide monohydrate], C20H21FN6O5·H2O, is recognised as the first HIV integrase inhibitor. In the mol­ecule, the dihedral angles between the mean planes of the pyrimidine ring and the phenyl and oxa­diazole rings are 72.0 (1) and 61.8 (3)°, respectively. The mean plane of the oxa­diazole ring is twisted by 15.6 (3)° from that of the benzene ring, while the mean plane of amide group bound to the oxadiaole ring is twisted by 18.8 (3)° from its mean plane. Intra­molecular O—H⋯O and C—H⋯N hydrogen bonds are observed in the mol­ecule. The crystal packing features O—H⋯O hydrogen bonds, which include bifurcated O—H⋯(O,O) hydrogen bonds from one H atom of the water mol­ecule. In addition, N—H⋯O hydrogen bonds are observed involving the two amide groups. These inter­actions link the mol­ecules into chains along [010].

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 13 Nov 2019 06:03
Last Modified: 13 Nov 2019 06:03
URI: http://eprints.uni-mysore.ac.in/id/eprint/10004

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