Crystal structure of edoxaban tosylate monohydrate Form Ⅰ, (C_(24)H_(31)CIN_7O_4S)(C_7H_7O_3S)(H_2O)

摘要

The crystal structure of edoxaban tosylate monohydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Edoxaban tosylate monohydrate crystallizes in space group P2(1) (#4) with a = 7.55097(2), b = 7.09010(2), c = 32.80420(21) angstrom, beta = 96.6720(3)degrees, V = 1744.348(6) angstrom(3), and Z = 2. The crystal structure consists of alternating layers of edoxaban cations and tosylate anions along the c-axis. The water molecules lie near the sulfonate end of the tosylate anions. The solid-state conformation of the edoxaban cation is determined by intermolecular interactions. The protonated nitrogen atom forms a strong N-H center dot center dot center dot O hydrogen bond to one of the tosylate oxygens. Only one of the water molecule hydrogens acts as a donor in an O-H center dot center dot center dot O hydrogen bond. The tosylate oxygens act as acceptors in a number of C-H center dot center dot center dot O hydrogen bonds. The powder pattern has been submitted to ICDD (R) for inclusion in the Powder Diffraction File (TM). (C) The Author( s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data.