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4-(5-Phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile.

ABSTRACT: In the title mol-ecule, C(23)H(14)N(4), the triazoloisoquinoline ring system is nearly planar, with an r.m.s. deviation of 0.038?(2)?Å and a maximum deviation of -0.030?(2)?Å from the mean plane of the triazole ring C atom which is bonded to the benzene ring. The benzene and phenyl rings are twisted by 57.65?(8) and 53.60?(9)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. In the crystal structure, mol-ecules are linked by weak aromatic ?-? inter-actions [centroid-centroid distance = 3.8074?(12)?Å]. In addition, the crystal structure exhibits a nonclassical inter-molecular C-H?N hydrogen bond.

SUBMITTER: Khan FN

PROVIDER: S-EPMC2979274 | biostudies-other | 2010

REPOSITORIES: biostudies-other

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4-(5-Phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile.

Khan F Nawaz FN Manivel P P Prabakaran 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(23)H(14)N(4), the triazoloisoquinoline ring system is nearly planar, with an r.m.s. deviation of 0.038 (2) Å and a maximum deviation of -0.030 (2) Å from the mean plane of the triazole ring C atom which is bonded to the benzene ring. The benzene and phenyl rings are twisted by 57.65 (8) and 53.60 (9)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. In the crystal structure, mol-ecules are linked by weak aromatic π-π inter-actions [ ...[more]

PMID: 21579135

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