Year: 2025
Type: article
Abstract: 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) Å, V = 1,683.306(20) Å 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 ™ (PDF ® ).
Source: Powder Diffraction
Authors: James A. Kaduk, Anja Dosen, Tom Blanton
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,550
Award: G1243680045
OpenAlex ID: W4411500537