Synthesis and molecular structure of 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dithione |
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Authors: | E. I. Ivanov G. D. Kalayanov L. V. Grishchuk A. A. Dvorkin Yu. A. Simonov T. I. Malinovskii Yu. E. Shapiro E. G. Pikhteeva |
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Abstract: | 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dithione was synthesized by boiling 1,4-dimethyl-4,5,7,8-tetrahydro-6H-imidazo[4,5-e][1,4]-diazepine-5,8-dione (a cyclic homolog of theobromine) with P2S5. Its molecular and crystal structures were determined by X-ray structure analysis, PMR spectroscopy and the calculations using the MM2 program. The crystals are monoclinic, sp. gr. P21/n with a=9.305(4), b=9.464(3), c=11.628(3) Å, -90.49(3)o, Z=4 for C8H10N4S2. M.p. 268–269 °C. The 7-membered heterocycle has a boat conformation in the crystal, while in solution at room temperature it undergoes interconversion. The geometrical parameters of the molecule obtained by X-ray structure analysis, by PMR spectroscopy below the coalescence temperature (290 K), and by MM2 calculations are in good agreement.A. V. Bogatsky Physico-Chemical Institute, Ukrainian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 34, No. 3, pp. 86–90, May–June 1993.Translated by T. Yudanova. |
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