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Structural systematics and conformational analyses of a 3×3 isomer grid and three chlorinated relatives

Gallagher, John F. and Mocilac, Pavle (2011) Structural systematics and conformational analyses of a 3×3 isomer grid and three chlorinated relatives. In: Union of Crystallography XXII Congress and General Assembly , 22-20 Aug 2011, Madrid, Spain.

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Abstract

The focus of our research is to bridge solid state structural studies with computational (ab initio) modelling methods by exploring the influence of different functional groups and their position in semi-rigid small drug-like molecules.1-3 A 3×3 isomer grid of nine N-(tolyl)pyridinecarboxamides (C13H12N2O) as NxxM (x = para-/meta-/ortho-) (Scheme 1A) has been synthesised and characterised to evaluate and correlate structural relationships from both solid-state (Table 1, Figs. 1,2,4) and ab initio calculations (Fig. 3). The effect of pyridinoyl group (Nx) and methyl group (xM) substitution patterns on molecular structure and conformations (syn/anti, Scheme 1B) from calculations (gas phase and solvated forms), as well as on crystal packing and conformations in solid state is explored, allowing evaluation and rationalisation of disorder and unexpected conformations in the solid state structures.

Item Type:Conference or Workshop Item (Poster)
Event Type:Conference
Refereed:Yes
Uncontrolled Keywords:molecular structures; pyridinoyl group; Nx; methyl group; xM
Subjects:Physical Sciences > Crystallography
DCU Faculties and Centres:DCU Faculties and Schools > Faculty of Science and Health > School of Chemical Sciences
Use License:This item is licensed under a Creative Commons Attribution-NonCommercial-Share Alike 3.0 License. View License
ID Code:17090
Deposited On:21 Jun 2012 11:13 by Fran Callaghan. Last Modified 10 Jul 2012 11:09

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