{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["66(Pt 5)"],"submitter":["Khan FN"],"pubmed_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 π-π inter-actions [centroid-centroid distance = 3.8074 (12) Å]. In addition, the crystal structure exhibits a nonclassical inter-molecular C-H⋯N hydrogen bond."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o1081"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC2979274"],"repository":["biostudies-literature"],"pubmed_title":["4-(5-Phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile."],"pmcid":["PMC2979274"],"pubmed_authors":["Akkurt M","Hathwar VR","Khan FN","Manivel P","Prabakaran K"],"additional_accession":[]},"is_claimable":false,"name":"4-(5-Phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile.","description":"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 [centroid-centroid distance = 3.8074 (12) Å]. In addition, the crystal structure exhibits a nonclassical inter-molecular C-H⋯N hydrogen bond.","dates":{"release":"2010-01-01T00:00:00Z","publication":"2010 Apr","modification":"2025-04-04T14:42:29.995Z","creation":"2019-03-27T00:00:23Z"},"accession":"S-EPMC2979274","cross_references":{"pubmed":["21579135"],"doi":["10.1107/S1600536810013012"]}}