Crystal structure of racemic benserazide hydrochloride Form I, C10H16N3O5Cl

The crystal structure of benserazide hydrochloride Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Benserazide hydrochloride Form I crystallizes in space group P2(1)/n (#14) with a = 19.22983(15), b = 14.45066(10), c = 4.57982(2) & Aring;, beta = 93.6935(3), V = 1270.014(15) & Aring;(3), and Z = 4 at 295 K. The crystal structure contains pairs of hydrogen-bonded benserazide cations, which are hydrogen bonded to chloride anions, resulting in chains along the c-axis. In addition, O-H & ctdot;Cl, N-H & ctdot;O, O-H & ctdot;N, and O-H & ctdot;O hydrogen bonds link the cations and anions into a three-dimensional framework. The powder pattern has been submitted to ICDD (R) for inclusion in the Powder Diffraction File (TM) (PDF (R)).