M. Zaworotko, J. Atwood, Ľ. Floch
Aug 1, 1979
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Influential Citations
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Journal
Journal of Crystal and Molecular Structure
Abstract
The crystal structure of 5-amino-1,2,3,4-thiatriazole has been determined from three-dimensional counter data and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupP21/n witha = 3.780(2),b = 10.179(5),c = 10.139(5) Å, β = 91.78(4) °, andDx = 1.74 g cm−3 forZ = 4. The finalR factor for 572 observed reflections is 0.042. This structure represents the first X-ray structure determination of an ammosubstituted thiatriazole, although electron diffraction and CNDO calculations have been carried out on related systems. The results show that the discrepancy between the observed reactivity and that calculated might be due to the fact that 5-substitution appreciably affects the π-system of the heteroaromatic ring.