Abstract
The crystal structure of lacosamide form I has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques (density functional theory). Lacosamide form I crystallizes in space groupP21(#4) witha= 10.677 73(5),b= 4.799 68(2),c= 13.639 16(9) Å,β= 91.6331(10)̊,V= 698.719(6) Å3, andZ= 2. Van der Waals interactions are important in the crystal structure. Two N–H···O hydrogen bonds form C1,1(4) chains along theb-axis. Several weaker C–H···O hydrogen bonds to the ketone oxygens also contribute to the packing energy. These C–H···O extend both along theb-axis and in theac-plane, and help link the molecules in three dimensions. The powder pattern has been submitted to International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.
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