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Title: Crystal structure of paliperidone, C23H27FN4O3

The crystal structure of paliperidone has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Paliperidone crystallizes in space groupP2 1/n(# 14) witha= 14.151 58(6),b= 21.537 80(9),c= 6.913 26(2) Å,β= 92.3176(2)°,V= 2105.396(13) Å 3, andZ= 4. The unit-cell volume at 295 K is 1.5% larger than at 200 K, but the expansion is anisotropic; theb-axis is nearly constant at the two temperatures, while thea- andc-axes expand by 0.71 and 0.87%, respectively. There is only one significant hydrogen (H)-bond in the crystal structure. This H-bond is between the hydroxyl group O31–H58 and the ketone oxygen O25. The result is a chain along thec-axis with graph set C1,1(7). In addition to this H-bond, the molecular packing is dominated by van der Waals attractions. The powder pattern is included in the Powder Diffraction File as entry 00-064-1497.
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Publication Date:
OSTI Identifier:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Powder Diffraction; Journal Volume: 31; Journal Issue: 02
Cambridge University Press
Research Org:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
Sponsoring Org:
Country of Publication:
United States