Abstract
Some 2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-ones 1 and their N-methyl derivatives 2 have been synthesized and studied by semiempirical quantum mechanical calculations and 1 H-NMR spectroscopy (AM1/ 1 H tandem) in order to establish their conformational preferences. The crystal structure of 3-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one, 2a, has been determined by X-ray diffraction. It is found that compounds 1 present a CC-α preferred conformation in the gas phase and in CDCl 3 solution, while the CC-β form is observed in the solid state. This latter conformation, with the N-H bond in the equatorial position (CC-β), seems to be favored by the formation of intermolecular hydrogen bonds in the crystal
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