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

ABSTRACT: In the title mol-ecule, C(20)H(12)ClN(3)O, the triazoloisoquinoline ring system is nearly planar, with an r.m.s. deviation of 0.018?(3)?Å and a maximum deviation of 0.034?(3)?Å from the mean plane for the triazole ring C atom which is bonded to the benzene ring. The furan and benzene rings are twisted by 59.71?(14) and 66.95?(10)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. The mol-ecular conformation is stabilized by an intra-molecular ?-? inter-action [centroid-to-centroid distance = 3.5262?(18)?Å]. The crystal packing is stabilized by weak C-H?? inter-actions and weak ?-? inter-actions [centroid-to-centroid distance = 3.9431?(17)?Å].

SUBMITTER: Khan FN

PROVIDER: S-EPMC2979100 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

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

Khan F Nawaz FN Manivel P P Prabakarana K K Hathwar Venkatesha R VR Akkurt Mehmet M

Acta crystallographica. Section E, Structure reports online 20100414 Pt 5

In the title mol-ecule, C(20)H(12)ClN(3)O, the triazoloisoquinoline ring system is nearly planar, with an r.m.s. deviation of 0.018 (3) Å and a maximum deviation of 0.034 (3) Å from the mean plane for the triazole ring C atom which is bonded to the benzene ring. The furan and benzene rings are twisted by 59.71 (14) and 66.95 (10)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. The mol-ecular conformation is stabilized by an intra-molecular π-π inter-action ...[more]

PMID: 21579118

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

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