A proposed crystal structure of fruquintinib Form I, C 21 H 19 N 3 O 5

Abstract

Abstract The crystal structure of fruquintinib Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fruquintinib Form I crystallizes in space group C2 (#5) with a = 35.4167(22), b = 3.90500(12), c = 26.9370(11) Å, β = 108.0290(22)°, V = 3,542.52(26) Å 3 , and Z = 8 at 298 K. The crystal structure consists of double layers of each of the two independent molecules parallel to the ab -plane. These layers stack along the short b -axis. N–H···N hydrogen bonds link the layers. Most of the C–H···N and C–H···O hydrogen bonds are intramolecular. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File ™ (PDF ® ).