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Crystal structure of edoxaban tosylate monohydrate Form I, (C24H31ClN7O4S)(C7H7O3S)(H2O)

Published online by Cambridge University Press:  16 February 2021

James A. Kaduk*
North Central College, 131 S. Loomis St., Naperville, Illinois60540, USA Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois60616, USA
Amy M. Gindhart
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania19073-3273, USA
Thomas N. Blanton
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania19073-3273, USA
a)Author to whom correspondence should be addressed. Electronic mail:


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 P21 (#4) with a = 7.55097(2), b = 7.09010(2), c = 32.80420(21) Å, β = 96.6720(3)°, V = 1744.348(6) Å3, 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⋯O hydrogen bond to one of the tosylate oxygens. Only one of the water molecule hydrogens acts as a donor in an O–H⋯O hydrogen bond. The tosylate oxygens act as acceptors in a number of C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

New Diffraction Data
Copyright © The Author(s), 2021. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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Crystal structure of edoxaban tosylate monohydrate Form I, (C24H31ClN7O4S)(C7H7O3S)(H2O)
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