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3-Ethyl-6-(4-fluoro-phen-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

ABSTRACT: In the title compound, C(12)H(11)FN(4)S, the thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the triazolothia-diazine system and the benzene ring is 10.54?(9)°. The crystal structure is characterized by C-H?N hydrogen bonds. The crystal packing also exhibits ?-? inter-actions, with a centroid-centroid distance of 3.6348?(15)?Å.

SUBMITTER: Jeyaseelan S

PROVIDER: S-EPMC3379427 | biostudies-other | 2012 Jun

REPOSITORIES: biostudies-other

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3-Ethyl-6-(4-fluoro-phen-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Jeyaseelan S S Devarajegowda H C HC Sathishkumar R R D'souza Agnes Sylvia AS D'souza Alphonsus A

Acta crystallographica. Section E, Structure reports online 20120523 Pt 6

In the title compound, C(12)H(11)FN(4)S, the thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the triazolothia-diazine system and the benzene ring is 10.54 (9)°. The crystal structure is characterized by C-H⋯N hydrogen bonds. The crystal packing also exhibits π-π inter-actions, with a centroid-centroid distance of 3.6348 (15) Å. ...[more]

PMID: 22719625

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3-Ethyl-6-[3-(4-fluoro-phen-yl)-1H-pyrazol-4-yl]-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

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3-Ethyl-6-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(17)H(22)N(4)S, the triazolothia-diazole ring system is essentially planar and forms a dihedral angle of 74.34?(6)° with the benzene ring. In the crystal structure, mol-ecules are linked into chains running along the b axis by C-H?? inter-actions; adjacent chains are cross-linked via C-H?N hydrogen bonds and short S?N contacts [3.2694?(14) and 3.2953?(14)?Å].

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Project description:In the title compound, C(17)H(11)N(5)S(2), the dihedral angles formed between the triazole ring and the benzene ring and the 1,3-benzothia-zole ring system are 8.67?(8) and 13.90?(9)°, respectively. The conformation of the triazolo-thia-diazin-3-yl fused ring system is a twisted half-chair. Overall, the mol-ecule adopts a flattened shape. Supra-molecular helical chains along the a axis sustained by C-H?N inter-actions are found in the crystal structure. These are linked via C-H?? contacts as well as ?-? [centroid-centroid distance = 3.5911?(12)?Å] inter-actions between the triazole and thia-zole rings.

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