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Crystal structure of lacosamide form I, C13H18N2O3

Published online by Cambridge University Press:  12 August 2015

James A. Kaduk ,
Kai Zhong ,
Amy M. Gindhart  and
Thomas N. Blanton
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616
Kai Zhong
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania, 19073-3273
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania, 19073-3273
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania, 19073-3273
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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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 group P21 (#4) with a = 10.677 73(5), b = 4.799 68(2), c = 13.639 16(9) Å, β = 91.6331(10)̊, V = 698.719(6) Å3, and Z = 2. Van der Waals interactions are important in the crystal structure. Two N–H···O hydrogen bonds form C1,1(4) chains along the b-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 the b-axis and in the ac-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™.

Keywords

lacosamideVimpatpowder diffractionRietveld refinementdensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 30 , Issue 3 , September 2015 , pp. 224 - 230
Copyright
Copyright © International Centre for Diffraction Data 2015 

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