Crystal structure of 6-chloro-5-iso-propyl-pyrimidine-2,4(1H,3H)-dione.

ABSTRACT: In the mol-ecule of the title compound, C7H9ClN2O2, the conformation is determined by intra-molecular C-H?O and C-H?Cl hydrogen bonds, which generate S(6) and S(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of -70.8?(3) and 56.0?(3)°. In the crystal, two inversion-related mol-ecules are linked via a pair of N-H?O hydrogen bonds into R 2 (2)(8) dimers; these dimers are connected into chains extending along the bc plane via an additional N-H?O hydrogen bond and weaker C-H?O hydrogen bonds. The crystal structure is further stabilized by a weak ?-? inter-action [3.6465?(10)?Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.

SUBMITTER: Haress NG 

PROVIDER: S-EPMC4257309 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature