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Crystal structure of fingolimod hydrochloride, C19H34ClNO2

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, Pennsylnia 19073-3273
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylnia 19073-3273
*
a)Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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Abstract

The crystal structure of fingolimod hydrochloride (C19H34ClNO2) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Fingolimod hydrochloride crystallizes in space group P21/n (#14) with a = 7.137 53(5), b = 5.957 98(4), c = 49.5196(4) Å, β = 91.0808(7)°, V = 2105.46(2) Å3, and Z = 4. The structure consists of a “lipid bilayer” packing. The polar ends of the molecules make O–H···Cl and N–H···Cl hydrogen bonds to the chloride anion, and the octyl side chains pack adjacent to each other. The hydrogen bonds form three types of chains with graph sets C1,2(7), C1,2(7), and C1,2(8). The result is a complex chain of hydrogen bonds parallel to the b-axis. The powder pattern has been submitted to ICDD for inclusion in future releases of the Powder Diffraction File™.

Keywords

fingolimodGilenyapowder diffractionRietveld refinementdensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 30 , Issue 3 , September 2015 , pp. 205 - 210
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Copyright
Copyright © International Centre for Diffraction Data 2015 

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