TY - JOUR
T1 - Crystal and molecular structure of 5-amino-1,2,3,4-thiatriazole
AU - Zaworotko, Michael J.
AU - Atwood, Jerry L.
AU - Floch, Lubomir
PY - 1979/8
Y1 - 1979/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34250271801&partnerID=8YFLogxK
U2 - 10.1007/BF01198552
DO - 10.1007/BF01198552
M3 - Article
AN - SCOPUS:34250271801
SN - 0308-4086
VL - 9
SP - 173
EP - 179
JO - Journal of Crystal and Molecular Structure
JF - Journal of Crystal and Molecular Structure
IS - 4
ER -