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Thermal and in situ x-ray diffraction analysis of a dimorphic co-crystal 1:1 caffeine-glutaric acid
Vangala, Venu R. Chow, P.S. Schreyer, M. Lau, G. Tan, R.B.H.
Vangala, Venu R.
Chow, P.S.
Schreyer, M.
Lau, G.
Tan, R.B.H.
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Publication Date
2015-12-23
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This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Grown and Design, copyright © American Chemical Society after peer-review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.cgd.5b00798.
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Abstract
Spurred by the enormous interest in co-crystals from the pharmaceutical industry, many novel co-crystals of active pharmaceutical ingredients have been discovered in recent years and this has in turn led to an increasing number of reports on polymorphs of co-crystals. Hence, a thorough characterization and understanding of co-crystal polymorphs is a valuable step during drug development. The purpose of this study is to perform in situ structural analysis and to determine thermodynamic stability of a dimorphic co-crystal system, 1:1 caffeine-glutaric acid (CA-GA, Forms I and II). We performed thermal and structural characterizations by differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), hot-stage microscopy (HSM), slurry and in situ variable temperature X-ray diffraction (VTXRD). For completeness, we have also re-determined crystal structures of CA-GA Forms I and II at 180 K using single crystal X-ray diffraction. Our results revealed that Form II is stable and Form I is metastable at ambient conditions. Further, the results suggest that the dimorphs are enantiotropically related and the transition temperature is estimated to be 79 Celcius degrees.
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Vangala VR, Chow PS, Schreyer M, Lau G and Tan RBH (2016) Thermal and in situ x-ray diffraction analysis of a dimorphic co-crystal 1:1 caffeine-glutaric acid. Crystal Grown and Design. 16(2): 578-586.
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