Acta Crystallographica Section C

Volume 65, Part 12 (December 2009)

organic compounds

ln3135 scheme

Acta Cryst. (2009). C65, o593-o597 [ doi:10.1107/S0108270109043728 ]

Two regioisomers of condensed thioheterocyclic triazine synthesized from 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

A. Hori, Y. Ishida, T. Kikuchi, K. Miyamoto and H. Sakaguchi

Abstract: In the crystal structure of 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one, C₉H₇N₃OS, (I), the 1,2,4-triazine moieties are connected by face-to-face contacts through two kinds of double hydrogen bonds (N-HO and N-HS), which form planar ribbons along the a axis. The ribbons are crosslinked through C-H [pi] interactions between the phenyl rings. The molecular structures of two regioisomeric compounds, namely 6-phenyl-2,3-dihydro-7H-1,3-thiazolo[3,2-b][1,2,4]triazin-7-one, C₁₁H₉N₃OS, (II), and 3-phenyl-6,7-dihydro-4H-1,3-thiazolo[2,3-c][1,2,4]triazin-4-one, C₁₁H₉N₃OS, (III), which were prepared by the condensation reaction of (I) with 1,2-dibromoethane, have been characterized by X-ray crystallography and spectroscopic studies. The crystal structures of (II) and (III) both show two crystallographically independent molecules. While the two compounds are isomers, the unit-cell parameters and crystal packing are quite different and (II) has a chiral crystal structure.

Formula: C₉H₇N₃OS, C₁₁H₉N₃OS and C₁₁H₉N₃OS


	Structure factor file (CIF format) (99.6 kbytes) [ doi:10.1107/S0108270109043728/ln3135Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (146.8 kbytes) [ doi:10.1107/S0108270109043728/ln3135IIsup3.hkl ] Contains datablock II

	Structure factor file (CIF format) (221.3 kbytes) [ doi:10.1107/S0108270109043728/ln3135IIIsup4.hkl ] Contains datablock III

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