Sun Cheng
2005
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0
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Journal
Chinese Journal of Structural Chemistry
Abstract
The title compound, 2,6,8,12-tetraacetyl-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.05,9.03,11] dodecane (TAIW, C14H20N6O4, 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) ?, β = 97.44(3)o, V = 5999(2) ?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.