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6-(4-Fluoro-phen-yl)-3-phenyl-7H-1,2,4-tri-azolo[3,4-b][1,3,4]thia-diazine.

ABSTRACT: In the title compound, C16H11FN4S, the dihedral angles between the triazole ring and the phenyl and fluoro-benzene rings are 23.22?(17) and 18.06?(17)°, respectively. The six-membered heterocyclic ring adopts a distorted envelope conformation, with the methyl-ene C atom as the flap. In the crystal, the mol-ecules are linked by two C-H?N and C-H?F inter-actions along [010], forming C(5), C(8) and C(13) chains repectively. C-H?? inter-actions involving the phenyl ring and ?-? inter-actions [centroid-centroid separation for triazole rings = 3.5660?(18)?Å] are also observed.

SUBMITTER: Palakshamurthy BS

PROVIDER: S-EPMC3998453 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

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6-(4-Fluoro-phen-yl)-3-phenyl-7H-1,2,4-tri-azolo[3,4-b][1,3,4]thia-diazine.

Palakshamurthy B S BS Devarajegowda H C HC Mohan N R NR Sreenivasa S S Suchetan P A PA

Acta crystallographica. Section E, Structure reports online 20140228 Pt 3

In the title compound, C16H11FN4S, the dihedral angles between the triazole ring and the phenyl and fluoro-benzene rings are 23.22 (17) and 18.06 (17)°, respectively. The six-membered heterocyclic ring adopts a distorted envelope conformation, with the methyl-ene C atom as the flap. In the crystal, the mol-ecules are linked by two C-H⋯N and C-H⋯F inter-actions along [010], forming C(5), C(8) and C(13) chains repectively. C-H⋯π inter-actions involving the phenyl ring and π-π inter-actions [centro ...[more]

PMID: 24765056

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