mp6b01075_si_001.pdf (440.23 kB)
Correlating Single Crystal Structure, Nanomechanical, and Bulk Compaction Behavior of Febuxostat Polymorphs
journal contribution
posted on 2017-02-02, 00:00 authored by Jayprakash A. Yadav, Kailas S. Khomane, Sameer R. Modi, Bharat Ugale, Ram Naresh Yadav, C. M. Nagaraja, Navin Kumar, Arvind K. BansalFebuxostat
exhibits unprecedented solid forms with a total of 40 polymorphs and
pseudopolymorphs reported. Polymorphs differ in molecular arrangement
and conformation, intermolecular interactions, and various physicochemical
properties, including mechanical properties. Febuxostat Form Q (FXT
Q) and Form H1 (FXT H1) were investigated for crystal structure, nanomechanical
parameters, and bulk deformation behavior. FXT Q showed greater compressibility,
densification, and plastic deformation as compared to FXT H1 at a
given compaction pressure. Lower mechanical hardness of FXT Q (0.214
GPa) as compared to FXT H1 (0.310 GPa) was found to be consistent
with greater compressibility and lower mean yield pressure (38 MPa)
of FXT Q. Superior compaction behavior of FXT Q was attributed to
the presence of active slip systems in crystals which offered greater
plastic deformation. By virtue of greater compressibility and densification,
FXT Q showed higher tabletability over FXT H1. Significant correlation
was found with anticipation that the preferred orientation of molecular
planes into a crystal lattice translated nanomechanical parameters
to a bulk compaction process. Moreover, prediction of compactibility
of materials based on true density or molecular packing should be
carefully evaluated, as slip-planes may cause deviation in the structure–property
relationship. This study supported how molecular level crystal structure
confers a bridge between particle level nanomechanical parameters
and bulk level deformation behavior.
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Febuxostat Form Qnanomechanical parametersForm H 1FXT H 1plastic deformationFebuxostat Polymorphs Febuxostat exhibitsbulk compaction processbulk deformation behaviorFXT H 1.bulk level deformation behaviorSuperior compaction behaviorlevel crystal structureFXT Qparticle level nanomechanical parametersBulk Compaction BehaviorCorrelating Single Crystal Structure
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