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SUMMARY:Insights into the Structural Analysis of Caffeine–Oxalic Acid Co
 -crystals Using High-Resolution PXRD and Computational Refinement
DTSTART;VALUE=DATE-TIME:20260327T101000Z
DTEND;VALUE=DATE-TIME:20260327T103000Z
DTSTAMP;VALUE=DATE-TIME:20260426T030120Z
UID:indico-contribution-10347@events.saip.org.za
DESCRIPTION:Speakers: Sihle Thabethe (University of Cape Town)\nCo-crystal
 lization is a powerful tool in crystal engineering\, enabling modification
  of material and drug properties. While single-crystal methods dominate\, 
 many systems crystallize only as powders\, requiring alternative approache
 s. We synthesized the caffeine–oxalic acid cocrystal and applied high-re
 solution powder X-ray diffraction (PXRD) with computational analysis to as
 sess phase formation\, crystallinity\, and supramolecular organization. PX
 RD data were collected on a Bruker D2 diffractometer and analyzed using Di
 ffrac.EVA\, Topas\, EXPO2014\, and DASH\, with structural models derived f
 rom the Cambridge Structural Database. Thermal analysis (TGA/DSC) was perf
 ormed to evaluate hydration\, phase purity\, and decomposition.\nPXRD prof
 iles confirmed successful co-crystal formation\, distinct from starting ma
 terials. Thermal analysis indicated no hydration\, with decomposition begi
 nning at 200 °C. Indexing revealed a monoclinic P21/a system consistent
  with prior reports\, with lattice parameters: a = 18.97 Å\, b = 14.88 Å
 \, c = 3.27 Å\, β = 122.74°. Structure solution via simulated annealing
  achieved a valid fit (Profile χ² < 2)\, refined further by Rietveld met
 hods. Hydrogen bonding analysis revealed partial expected interactions\, t
 hough higher-resolution synchrotron data will be required for full elucida
 tion. This work demonstrates the integrated use of PXRD\, computational re
 finement\, and thermal analysis as a practical strategy for investigating 
 co-crystals and inclusion complexes in early-stage solid-form screening.\n
 \nhttps://events.saip.org.za/event/272/contributions/10347/
LOCATION:
URL:https://events.saip.org.za/event/272/contributions/10347/
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