ISSN:
1573-8779
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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. P2 1 /n with a=9.305(4), b=9.464(3), c=11.628(3) Å, γ-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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00749713
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