41107-90-8Relevant academic research and scientific papers
Synthon hierarchies in crystal forms composed of theophylline and hydroxybenzoic acids: Cocrystal screening via solution-mediated phase transformation
Buar, Dejan-Kreimir,Henry, Rodger F.,Zhang, Geoff G. Z.,Macgillivray, Leonard R.
, p. 5318 - 5328 (2014)
Theophylline, a pharmaceutical model compound, was screened for cocrystal formation using nine (di)hydroxybenzoic acids as cocrystal formers, namely, 2-, 3-, 4-hydroxybenzoic- and 2,3-, 2,4-, 2,5-, 2,6-, 3,4-, and 3,5-dihydroxybenzoic acids. The experiments were conducted using an efficient, reliable, and fast screening method based on thermodynamically driven solution-mediated phase transformation and revealed the formation of eight cocrystals and one salt. The theophylline-based solids were identified using powder and structurally characterized via single-crystal X-ray diffraction. The obtained solids are sustained by theopylline-carboxylic acid heterosynthons, in addition to both theophylline and carboxylic acid homosynthons. The results are a part of a systematic study of xanthine-alkaloid cocrystals that aims to establish synthon hierarchies in cocrystals comprised of molecules with multiple hydrogen-bonding functional groups. Structural features and synthon hierachies are discussed and compared to those in a series of published caffeine cocrystals.
Assessment of Co-sublimation for the Formation of Multicomponent Crystals
Lombard, Jean,Haynes, Delia A.,Le Roex, Tanya
, p. 7840 - 7849 (2020)
The merits of co-sublimation and mechanochemistry as screening techniques for multicomponent crystal formation are compared. Several multicomponent crystals that can be formed both mechanochemically and by sublimation are investigated, allowing for a comparison between the relatively unknown technique of co-sublimation and a well-known, robust solid-state screening methodology. This work aims to determine the general utility and versatility of co-sublimation in the preparation of multicomponent crystals. Co-crystals and salts, as well as their polymorphs, have been investigated, and problems that can arise due to sublimation temperature differences, isomerization, and degradation are discussed. Co-sublimation is shown to be a valuable co-crystallization technique for the discovery and identification of new multicomponent materials.
