Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients

The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C15H12N2O · C14H14O3) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at synchrotron SOLEIL (France). The structure was solved using Monte Carlo simulated annealing, then refined with Rietveld refinement. The positions of the H atoms were obtained from density functional theory (DFT) ground-state calculations. The symmetry is orthorhombic with the space group P212121 (No. 19) and the following lattice parameters: a = 33.5486   (9), b = 26.4223   (6), c = 5.3651   (10)   Å and V = 4755.83   (19)   Å 3.
Source: Acta Crystallographica Section C - Category: Chemistry Authors: Tags: powder diffraction API carbamazepine naproxen cocrystal PXRD crystal structure liquid-assisted grinding research papers Source Type: research