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Title: Crystal structure of pemetrexed disodium heptahydrate, C 20H 33N 5Na 2O 13 (Alimta)

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 groupP2 1(#4) witha= 11.732 697(27),b= 5.244 195(14),c= 21.689 00(6) Å, β = 92.663 90(20) °,V= 1333.051(6) Å 3, andZ= 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 theb-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 .

Authors:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
DOE - BASIC ENERGY SCIENCES
OSTI Identifier:
1459970
Resource Type:
Journal Article
Resource Relation:
Journal Name: Powder Diffraction; Journal Volume: 33; Journal Issue: 02
Country of Publication:
United States
Language:
ENGLISH

Citation Formats

Kaduk, James A., Gindhart, Amy M., and Blanton, Thomas N. Crystal structure of pemetrexed disodium heptahydrate, C20H33N5Na2O13 (Alimta). United States: N. p., 2018. Web. doi:10.1017/S0885715618000179.
Kaduk, James A., Gindhart, Amy M., & Blanton, Thomas N. Crystal structure of pemetrexed disodium heptahydrate, C20H33N5Na2O13 (Alimta). United States. doi:10.1017/S0885715618000179.
Kaduk, James A., Gindhart, Amy M., and Blanton, Thomas N. Tue . "Crystal structure of pemetrexed disodium heptahydrate, C20H33N5Na2O13 (Alimta)". United States. doi:10.1017/S0885715618000179.
@article{osti_1459970,
title = {Crystal structure of pemetrexed disodium heptahydrate, C20H33N5Na2O13 (Alimta)},
author = {Kaduk, James A. and Gindhart, Amy M. and Blanton, Thomas N.},
abstractNote = {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 groupP21(#4) witha= 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, andZ= 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 theb-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™.},
doi = {10.1017/S0885715618000179},
journal = {Powder Diffraction},
number = 02,
volume = 33,
place = {United States},
year = {Tue Feb 27 00:00:00 EST 2018},
month = {Tue Feb 27 00:00:00 EST 2018}
}