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

被引：2

作者：

Shishkina, Svitlana V. ^{[1
,2
]}

Shishkin, Oleg V. ^{[1
,2
]}

Medviediev, Volodymyr V. ^{[1
]}

Omelchenko, Irina V. ^{[1
]}

Ismiev, Arif I. ^{[3
]}

Magerramov, Abel M. ^{[3
]}

机构：

[1] Natl Acad Sci Ukraine, SSI Inst Single Crystals, 60 Lenina Ave, UA-61001 Kharkov, Ukraine

[2] Kharkov Natl Univ, 4 Svobody Sq, UA-61122 Kharkov, Ukraine

[3] Baku State Univ, 23 Xalilova Ave, Baku 1148, Azerbaijan

来源：

STRUCTURAL CHEMISTRY | 2016年 / 27卷 / 01期

关键词：

Weak C-H center dot center dot center dot X hydrogen bonds; Crystal structure; Intermolecular interactions; Quantum-chemical calculations; Topology of interactions; SUPRAMOLECULAR ARCHITECTURE; MOLECULAR-CRYSTALS; PACKING; COMPLEXES; TOPOLOGY; SYNTHONS;

D O I：

10.1007/s11224-015-0698-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：315 / 321

页数：7

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