Crystal structure of tezacaftor Form A, C26H27F3N2O6

Abstract

The crystal structure of tezacaftor Form A has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Tezacaftor Form A crystallizes in space group C2 (#5) with a = 21.05142(6), b = 6.60851(2), c = 17.76032(5) Å, β = 95.8255(2)°, V = 2458.027(7) Å3, and Z = 4. The crystal structure is dominated by van der Waals interactions. O–H⋯O hydrogen bonds link the molecules in chains along the b-axis, and there are a variety of C–H⋯O hydrogen bonds, both intra- and intermolecular. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).