M. Martins, N. Zanatta, I. L. Pacholski
Sep 1, 1998
Citations
0
Influential Citations
5
Citations
Journal
Spectroscopy Letters
Abstract
Abstract The structure of 5-Bromo-4, 6-dimethoxy-4-(trichloromethyl)hexahydro 2-pyrimidinone (3), synthesized from the reaction of 4-methoxy-4-(trichloromethyl)tetrahydro-2-pyrimidinone (2) with bromo and methanol, was determined by nmr spectroscopy, X-ray diffraction, and semiempirical MO calculations. 1H and 13C nmr data shown that only one pair of the diastereoisomers was obtained. The AM1 calculations showed that 3a is the more stable diastereoisomers pair. The x-ray diffraction data confirmed that only the structure 3a (4S5S6R/4R5R6S) of compound 3 was obtained. Compound 3a (C7H10BrCl3N2O3, Mr = 356.43) crystallizes in the orthorhombic space group P212121 with the unit cell dimensions a = 7.112(2), b = 14.719(2) and c = 12.084(3) A, R = 7.32 % and wR2 = 14.92 % for an F 2 refinement on unique data with 2931 reflections collected and 2248 independent (Rint = 4.01%), Flack parameter 0.00(3). #For Part 1, see Ref. 1.