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Issue 6, 2010
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Layered crystal structure of bicyclic aziridines as revealed by analysis of intermolecular interactions energy

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Abstract

An X-ray diffraction study of three bicyclic aziridines (2,2-dimethyl-4,6-diaryl-1,3-diazabicyclo-[3.1.0]hex-3-enes) reveals the absence of strong specific intermolecular interactions in the crystals. Therefore, crystal packing has been analyzed on the basis of quantum-chemical calculations of energy of intermolecular interactions between basic molecules located in the asymmetric part of the unit cell and molecules belonging to its first coordination sphere in the crystal. The analysis of the energy of intermolecular interactions indicates that the crystal structures of bicyclic aziridines are layered. The total energy of the interactions between the basic molecule and other molecules belonging to the layer is significantly higher as compared to the energy of the interactions with molecules of two neighbouring layers.

Graphical abstract: Layered crystal structure of bicyclic aziridines as revealed by analysis of intermolecular interactions energy

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Publication details

The article was received on 22 Oct 2009, accepted on 18 Dec 2009 and first published on 27 Jan 2010


Article type: Paper
DOI: 10.1039/B922131J
CrystEngComm, 2010,12, 1816-1823

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    Layered crystal structure of bicyclic aziridines as revealed by analysis of intermolecular interactions energy

    V. V. Dyakonenko, A. V. Maleev, A. I. Zbruyev, V. A. Chebanov, S. M. Desenko and O. V. Shishkin, CrystEngComm, 2010, 12, 1816
    DOI: 10.1039/B922131J

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