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2-(6-Phenyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-3-yl)-1,3-benzothia-zole.

ABSTRACT: 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.

SUBMITTER: Abdel-Aziz HA

PROVIDER: S-EPMC3201480 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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2-(6-Phenyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-3-yl)-1,3-benzothia-zole.

Abdel-Aziz Hatem A HA Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20110914 Pt 10

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⋯π contacts as wel ...[more]

PMID: 22058756

Similar Datasets

4-[3-(1-Naphthyl-oxymeth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-3-p-tolyl-sydnone.

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Project description: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.

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Project description:In the title compound, C(11)H(9)BrN(4)S, the 1,2,4-triazole ring is essentially planar (r.m.s. deviation = 0.020?Å) and makes a dihedral angle of 29.1?(5)° with the bromo-benzene ring. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. In the crystal, mol-ecules are linked by C-H?N inter-actions into sheets lying parallel to the (010) plane. The same N atom accepts two such hydrogen bonds.

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Project description:In the mol-ecule of the title compound, C(21)H(22)N(4)O(6)S, the planar central heterocyclic ring system is oriented with respect to the trimethoxy-phenyl rings at dihedral angles of 2.60 (5) and 3.60 (6)°. Intra-molecular C-H⋯N and C-H⋯S hydrogen bonds result in the formation of planar five- and six-membered rings. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules. There is a C-H⋯π contact between a methyl group and a trimethoxy-phenyl ring, and a π-π contact between the central heterocyclic ring system and a trimethoxy-phenyl ring [centroid-centroid distance = 3.640 (1) Å].

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| S-EPMC3998453 | biostudies-literature

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