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Crystal structure of pemetrexed disodium heptahydrate, C20H33N5Na2O13 (Alimta)

Published online by Cambridge University Press:  27 February 2018

James A. Kaduk ,
Amy M. Gindhart  and
Thomas N. Blanton
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago IL 60616, and North Central College, 30 N. Brainard St., Naperville IL 60540
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square PA, 19073-3273
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square PA, 19073-3273
*
a)Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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Abstract

The crystal structure of pemetrexed disodium heptahydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Pemetrexed disodium heptahydrate crystallizes in space group P21 (#4) with a = 11.732 697(27), b = 5.244 195(14), c = 21.689 00(6) Å, β = 92.663 90(20)°, V = 1333.051(6) Å3, and Z = 2. Each of the two ionized carboxylate groups acts as a unidentate ligand to a Na cation. The remaining five positions of the octahedral coordination spheres are occupied by water molecules. The Na octahedra share an edge to form pairs. These pairs share corners to form chains along the b-axis. All of the water molecule hydrogen atoms act as hydrogen bond donors. In addition the hydrogen atoms associated with the nitrogen atoms and amino groups of the pemetrexed anion were also observed to act as hydrogen bond donors. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™.

Keywords

pemetrexed disodium heptahydratepowder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 33 , Issue 2 , June 2018 , pp. 166 - 171
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Copyright
Copyright © International Centre for Diffraction Data 2018 

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