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Updated: May 5, 2026

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
Published on: March 3, 2021
Co-crystal screening of diclofenac
Christer B Aakeröy1, Angela B Grommet, John Desper
1Department of Chemistry, Kansas State University, Manhattan, KS 66506, USA. aakeroy@ksu.edu.
Abstract:
In the pharmaceutical industry, co-crystals are becoming increasingly valuable as crystalline solids that can offer altered/improved physical properties of an active pharmaceutical ingredient (API) without changing its chemical identity or biological activity. In order to identify new solid forms of diclofenac-an analgesic with extremely poor aqueous solubility for which few co-crystal structures have been determined-a range of pyrazoles, pyridines, and pyrimidines were screened for co-crystal formation using solvent assisted grinding and infrared spectroscopy with an overall success rate of 50%. The crystal structures of three new diclofenac co-crystals are reported herein: (diclofenac)∙(2-aminopyrimidine), (diclofenac)∙(2-amino-4,6-dimethylpyrimidine), and (diclofenac)∙(2-amino-4-chloro-6-methylpyrimidine).

