Crystal structure of repotrectinib, C18H18FN5O2

The crystal structure of repotrectinib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Repotrectinib crystallizes in the space group P2(1)2(1)2(1) (#19) with a = 9.27406(5), b = 11.60810(8), c = 15.63623(8) & Aring;, V = 1,683.306(20) & Aring;(3), and Z = 4 at 298 K. The crystal structure consists of stacks of V-shaped molecules along the b-axis. One amino group acts as a donor to the carbonyl group to link the molecules into chains along the a-axis with a graph set C1,1(8). The second amino group forms two intramolecular hydrogen bonds. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File (TM) (PDF (R)). (c) The Author(s), 2025. Published by Cambridge University Press on behalf of International Centre for Diffraction Data. This is an Open Access article, distributed under the terms of the Creative Commons Attribution licence (http://creativecommons.org/licenses/by/4.0), which permits unrestricted re-use, distribution and reproduction, provided the original article is properly cited.