Crystal engineering of a new pharmaceutical polymorph of Gallic acid monohydrate: A structural comparative study and chemical computational quantum investigations

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dc.contributor.authorGhouari, Nasreddine
dc.contributor.authorBenali-Cherif, Rim
dc.contributor.authorTakouachet, Radhwane
dc.contributor.authorFalek,Wahiba
dc.contributor.authorMissaoui, Djallila
dc.contributor.authorRahmouni,Ali
dc.contributor.authorBendeif, El-Eulmi
dc.contributor.authorBenali-Cherif, Nourredine
dc.date.accessioned2026-09-17T08:24:00Z
dc.date.available2026-09-17T08:24:00Z
dc.date.issued2023-11
dc.descriptionAuthor Affiliation: Dr. Redouane Tekouacht - Abbes Laghrour University, Khenchela, Algeria.
dc.description.abstractThis study reports the synthesis, crystal structure, and theoretical characterization of a novel, seventh pharmaceutical polymorph of Gallic acid monohydrate (GAM-VII). Single-crystal X-ray diffraction at 100 K reveals that GAM-VII crystallizes in the triclinic $P\bar{1}$ space group, featuring a unique disordered water molecule ($\text{O2W}$) that forms extensive hydrogen-bonding networks and bridges adjacent layers. Within the crystal lattice, Gallic acid molecules adopt a syn $\text{COOH}$ orientation to form centrosymmetric $(\text{COOH})_2$ dimers with an $R_2^2(8)$ motif, while Hirshfeld surface analysis confirms that $O-H\cdots O$ hydrogen bonds and $\pi\cdots\pi$ stacking interactions primarily drive the 3D structural stabilization. Furthermore, quantum chemical computations show that GAM-VII possesses the highest dipole moment among all known GAM polymorphs, highlighting strong polar interactions that enhance its overall stability and demonstrating the crucial role of water molecules as design elements in crystal engineering for active pharmaceutical ingredients (APIs).
dc.identifier.citationCrystEngComm, 2023, 25(45), 6279-6290.
dc.identifier.issn1466-8033
dc.identifier.other10.1039/d3ce00766a
dc.identifier.uri[https://doi.org/10.1039/d3ce00766a](https://doi.org/10.1039/d3ce00766a)
dc.identifier.urihttp://dspace.univ-khenchela.dz:4000/handle/123456789/11359
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titleCrystal engineering of a new pharmaceutical polymorph of Gallic acid monohydrate: A structural comparative study and chemical computational quantum investigations
dc.typeArticle
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