CRYSTAL-STRUCTURE AND SPECTROSCOPY OF 4-N-BENZYLAMINOCOUMARIN

The structure of 4-N-benzylaminocoumarin (C16H13NO2) has been determin ed by X-ray diffraction and the Ft-ir, H-1- and C-13-nmr spectra of th e compound were recorded. Crystals of the compound are monoclinic, spa ce group P2(1)/c, with cell dimensions a = 8.077(2), b = 14.598(4), c = 10.890(3) Angstrom, and beta = 97.76(3>degrees. The Ft-ir and nmr sp ectra indicate that the nitrogen atom is in the amino form in solution . The crystal structure is consistent with this observation, but the C (3)C(4) double bond is clearly delocalized to include the lone pair on the nitrogen atom.