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New criterion for conformational polymorphism

New criterion for conformational polymorphism Abstract An analysis of nonvalent interactions in 29 crystal structures of compounds that have the C a H b N c O d composition (salicylaldoxime, glycine, and 2,4,6,8,10,12-hexaazaisowurzitane) and form polymorphic modifications is performed using molecular Voronoi-Dirichlet polyhedra. It is found that each conformational polymorph is characterized by a unique combination of the types of intramolecular and intermolecular nonvalent interactions. It is shown that a criterion which takes into account the total number of intramolecular nonvalent contacts and their distribution depending on the nature of neighboring atoms and the rank of faces of molecular Voronoi-Dirichlet polyhedra can be used to reveal conformational polymorphs. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Crystallography Reports Springer Journals

New criterion for conformational polymorphism

Crystallography Reports , Volume 57 (1): 10 – Jan 1, 2012

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References (11)

Publisher
Springer Journals
Copyright
2012 Pleiades Publishing, Ltd.
ISSN
1063-7745
eISSN
1562-689X
DOI
10.1134/s1063774511030291
Publisher site
See Article on Publisher Site

Abstract

Abstract An analysis of nonvalent interactions in 29 crystal structures of compounds that have the C a H b N c O d composition (salicylaldoxime, glycine, and 2,4,6,8,10,12-hexaazaisowurzitane) and form polymorphic modifications is performed using molecular Voronoi-Dirichlet polyhedra. It is found that each conformational polymorph is characterized by a unique combination of the types of intramolecular and intermolecular nonvalent interactions. It is shown that a criterion which takes into account the total number of intramolecular nonvalent contacts and their distribution depending on the nature of neighboring atoms and the rank of faces of molecular Voronoi-Dirichlet polyhedra can be used to reveal conformational polymorphs.

Journal

Crystallography ReportsSpringer Journals

Published: Jan 1, 2012

Keywords: Crystallography and Scattering Methods

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