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Structural systematic studies and conformational analyses of a 3x3 isomer grid of fluoro-N-(pyridyl)benzamides; physicochemical correlations, polymorphism and isomorphous relationships

Mocilac, Pavle and Gallagher, John F. (2012) Structural systematic studies and conformational analyses of a 3x3 isomer grid of fluoro-N-(pyridyl)benzamides; physicochemical correlations, polymorphism and isomorphous relationships. In: International Union of Crystallography XXII Congress and General Assembly , 22-30 Aug 2011, Madrid, Spain.

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Abstract

The effect of fluorine and pyridine N atom substitution patterns on molecular structure and conformation is probed in a 3  3 isomer grid (Scheme 1) of fluoro-N-(pyridyl)benzamides (Fxx) (C12H9N2OF, x = para-/meta-/ortho-) to evaluate and correlate structural relationships between the solid-state and ab initio calculations. Physicochemical comparisons are analysed with an extended series of three related 3 x 3 isomer grids. Our analysis integrates crystal structure analyses, computational chemistry and conformational analyses together with NMR data and physicochemical trends such as melting point analysis. This study concludes structural systematics survey of four fluoro/methyl substituted benzamide/pyridinecarboxamide isomer grids.

Item Type:Conference or Workshop Item (Poster)
Event Type:Conference
Refereed:Yes
Uncontrolled Keywords:molecular structures
Subjects:Physical Sciences > Chemistry
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:17070
Deposited On:21 Jun 2012 11:13 by Fran Callaghan. Last Modified 10 Jul 2012 11:08

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