Abstract
The structure of the first representative of the polynitrothiolene 1,1-dioxide series was studied. Complex analysis of quantum-chemical results, spectral characteristics, and powder X-ray diffraction patterns allowed this compound to be assigned the structure of 3-methyl-2,2,4-trinitro-3-thiolene 1,1-dioxide. The heteroring has an envelope conformation. The sulfur atom slightly deviates from the ring plane, the nitro group attached to the Csp 2 atom is involved in conjugation, and the nitro groups attached to the Csp 3 atom are nonequivalent and perpencular to each other.
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Berestovitskaya, V.M., Efremova, I.E., Belyakov, A.V. et al. Synthesis and Structure of 3-Methyl-2,2,4-trinitro-3-thiolene 1,1-dioxide. Russian Journal of General Chemistry 73, 434–439 (2003). https://doi.org/10.1023/A:1024918205841
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DOI: https://doi.org/10.1023/A:1024918205841