Weak but strong: role of weak C-H···X (X=O, N) hydrogen bonds in organization of crystals of (1S,2S,3S,4R,5R,8S)-diethyl 2,4-dicyano-3-(furan-2-yl)-8-morpholino-6-oxobicyclo[3.2.1]octane-2,4-dicarboxylate.

Autor:	Shishkina, Svitlana, Shishkin, Oleg, Medviediev, Volodymyr, Omelchenko, Irina, Ismiev, Arif, Magerramov, Abel
Předmět:	HYDROGEN bonding X-ray diffraction QUANTUM chemistry MOLECULES MOLECULAR interactions
Zdroj:	Structural Chemistry; Feb2016, Vol. 27 Issue 1, p315-321, 7p
Abstrakt:	An X-ray diffraction study of (1S,2S,3S,4R,5R,8S)-diethyl 2,4-dicyano-3-(furan-2-yl)-8-morpholino-6-oxobicyclo[3.2.1]octane-2,4-dicarboxylate reveals the absence of strong specific intermolecular interactions in the crystal. Application of quantum-chemical calculations allows estimating the interaction energy between basic molecule located in the asymmetric part of the unit cell and molecules belonging to its first coordination sphere. This analysis clearly indicates the layered structure of crystals where the total interaction energy between the basic molecule and neighboring molecules belonging to the layer is significantly higher as compared to the energy of the interactions with molecules of neighboring layers. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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