Synthesis and Crystal Structure of 2,6,8,12-Tetraacetyl- 2,4,6,8,10,12-hexaazatetracyclo5.5.0.05,9.03,11dodecane

摘要

The title compound, 2,6,8,12-tetraacetyl-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.05,9.03,11]dodecane (TAIW, C14H2oN6O4, Mr= 336.36), has been synthesized by hydrogenolysis debenzylation of tetraacetyldibenzylhexaazaisowurtzitane (TADB) and its crystal structure was determined to be monoclinic, space group C2/c with a = 28.193(6), b = 12.139(2), c = 17.678(4) (A), β= 97.44(3)°, V=5999(2) (A)3, Z= 16, Dc= 1.490 g/cm3, F(000) = 2848, μ(MoKα) = 0.112 mm-1, R = 0.0631 and wR =0.1586. X-ray investigations indicate that the molecule has different isomers and there exist intermolecular C-H…O hydrogen bonds in the crystal structure. The results of elemental analysis, IR and NMR spectroscopy are included.