5-(4-Chloro-phen-yl)-3-(2,4-dimethyl-thiazol-5-yl)-1,2,4-triazolo[3,4-a]isoquinoline.

ABSTRACT: In the title mol-ecule, C(21)H(15)ClN(4)S, the triazoloisoquinoline ring system is approximately planar, with an r.m.s. deviation of 0.054?(2)?Å and a maximum deviation of 0.098?(2)?Å from the mean plane for the triazole ring C atom that is bonded to the thia-zole ring. The thia-zole and benzene rings are twisted by 66.36?(7) and 56.32?(7)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. In the crystal structure, mol-ecules are linked by inter-molecular C-H?N inter-actions along the a axis. The mol-ecular conformation is stabilized by a weak intra-molecular ?-? inter-action involving the thia-zole and benzene rings, with a centroid-centroid distance of 3.6546?(11)?Å. In addition, two other intermolecular ?-? stacking inter-actions are observed, between the triazole and benzene rings and between the dihydro-pyridine and benzene rings [centroid-centroid distances = 3.6489?(11) and 3.5967?(10)?Å, respectively].

SUBMITTER: Khan FN 

PROVIDER: S-EPMC2979146 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature