Crystal and molecular structures of 1-isoquinolyl(phenyl)methyl benzoate and 1-isoquinolylisopropyl benzoate

Abstract

Both of the title compounds crystallize in the monoclinic system: C23HI7NO2 The structures were solved and refined by standard methods, both to R ~ 0.04. In compound Ib, a weak intramolecular interaction is observed between the nitrogen atom from the isoquinoline ring and the carbon atom from the carbonyl group, with the N(2) 9 9 -C(18) distance being 2.98 A. In compound Ic, the PhCO2-fragment is twisted in the opposite direction to that in compound Ib, without hydrogen bonding. The pK~ and IR data were considered in the light of the results of the X-ray investigation.