Abstract
X-ray diffraction data are reported for two 1-thia-2,3,4-triazolo-5-methylides: I C 22H 15N 3O 2S, Pbca, a = 19.567(5) A ̊ , b = 8.197(2) A ̊ , c = 23.299(5) A ̊ , V = 3737.0(16) A ̊ 3 , Z = 8; II C 13H 13N 3O 3S, C2 c , a = 11.605(3) A ̊ , b = 22.230(2) A ̊ , c = 11.579(2) A ̊ , β = 107.94(2)°, V = 2841.9(9) A ̊ 3 , Z = 8. The results reveal charge separation between the thiatriazole ring and the exocyclic group, accompanied by partial delocalization of the positive charge over the thiatriazole ring. The geometrical features of the heterocyclic rings in the two compounds are very similar to each other and to those found in analogous compounds. In both structures the geometry of the exocyclic group suggests delocalization of the negative charge directed mainly towards the C O bond being cis with respect to the ring sulphur atom, resulting in a partial negative charge δ − on the oxygen atom.
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