CRYSTAL AND MOLECULAR-STRUCTURE OF 1,3,5- TRIPROPANOYLPERHYDRO-S-TRIAZINE

The 1,3,5-tripropanoylperhydro-s-triazine has been synthesized and its molecular formula established by means of H-1 and C-13 NMR, IR and ma ss spectroscopy. The X-ray structure of this compound is hexagonal, P6 (3), M(r) = 255.3, a = 12.083(5), c = 5.362(2)Angstrom, V = 678.0(4)An gstrom(3), Z = 2, D-x = 1.25g.cm(-3), lambda(CuK alpha) = 1.54178 Angs trom, mu = 7.525cm(-1), T = 291 K, R = 0.042 for 478 observed reflecti ons with I > 2.5 sigma(I). The structure consists of isolated molecule s, where the heterocycle is characterized by a distorted chair conform ation. The three substituents C2H5CO occupy positions on the same side of the cycle and are oriented in a way to assume conjugation between the nitrogen free electron pair and the shell of the carbonyl group.