Crystal and molecular structure of 5-amino-1,2,3,4-thiatriazole

Michael J. Zaworotko, Jerry L. Atwood, Lubomir Floch

Research output: Contribution to journalArticlepeer-review

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 group P21/n with a = 3.780(2), b = 10.179(5), c = 10.139(5) Å, β = 91.78(4) °, and Dx = 1.74 g cm-3 for Z = 4. The final R 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.

Original languageEnglish
Pages (from-to)173-179
Number of pages7
JournalJournal of Crystal and Molecular Structure
Volume9
Issue number4
DOIs
Publication statusPublished - Aug 1979
Externally publishedYes

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