N…N pnicogen bonds in Boc-DOPA-OMe

Highlights: • Crystal structures of Boc-DOPA-OMe in racemic and homochiral (S) form were determined. • Presence of N…N pnicogen interaction is seen in crystals of both forms and supported by QTAIM calculations. • Determination of stabilization energies of these interactions. Crystal structures of Boc-DOPA-OMe in racemic and homochiral (S) form were determined and found to be similar in terms of supramolecular organization. The computation of electron density and its topological analysis provided insight into the interactions of the molecules within their crystal environments. The presence of N…N pnicogen bonds in both crystals was also predicted by QTAIM calculations, which are reported for the first time in amino acid systems.