Combinatorial Exploration of the Structural Landscape of Acid-Pyridine Cocrystals

Mukherjee, Arijit and Desiraju, Gautam R (2014) Combinatorial Exploration of the Structural Landscape of Acid-Pyridine Cocrystals. In: CRYSTAL GROWTH & DESIGN, 14 (3). pp. 1375-1385.

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Abstract

The structural landscape of acid-pyridine cocrystals is explored by adopting a combinatorial matrix method with 4-substituted benzoic acids and 4-substituted pyridines. The choice of the system restricts the primary synthon to the robust acid-pyridine entity. This methodology accordingly provides hints toward the formation of secondary synthons. The pK(a) rule is validated in the landscape by taking all components of the matrix together and exploring it as a whole. Along with the global features, the exploration of landscapes reveals some local features. Apart from the identification of secondary synthons, it also sheds light on the propensity of hydration in cocrystals, synthon competition, and certain topological similarities. The method described here combines two approaches, namely, database analysis and high throughput crystallography, to extract more information with minimal extra experimental effort.

Item Type:	Journal Article
Publication:	CRYSTAL GROWTH & DESIGN
Publisher:	AMER CHEMICAL SOC
Additional Information:	copyright for this article belongs to AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	26 May 2014 11:22
Last Modified:	26 May 2014 11:22
URI:	http://eprints.iisc.ac.in/id/eprint/48954

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