Crystal structure of cis-anti-cis-di­cyclo­hexane-18-crown-6 aceto­nitrile disolvate

Acta Crystallographica Section E: Crystallographic Communications

Nazarenko, A.¹ 

[1] Chemistry Department, SUNY College at Buffalo, 1300 Elmwood Ave, Buffalo, New York 14222, USA

关键词: CRYSTAL STRUCTURE;    DICYCLOHEXANE-18-CROWN-6;    CROWN ETHER;    ACETONITRILE;    HYDROGEN BONDING;   

DOI  :  10.1107/S2056989015011056

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The title compound (systematic name: cis-anti-cis-2,5,8,15,18,21-hexa­oxatri­cyclo­[20.4.0.09,14]hexa­cosane aceto­nitrile disolvate), C20H36O6·2CH3CN, crystallizes from an aceto­nitrile solution of di­cyclo­hexane-18-crown-6 on evaporation. The mol­ecule is arranged around a center of symmetry with half the crown ether mol­ecule and one mol­ecule of aceto­nitrile symmetry independent. All O—C—C—O torsion angles are gauche while all C—O—C—C angles are trans. The sequence of torsion angles is [(tg+t)(tg−t)]3; the geometry of oxygen atoms is close to pseudo-D3d with three atoms below and three atoms above the mean plane, with an average deviation of ±0.16 (1) Å from the mean plane. This geometry is identical to that observed in metal ion complexes of di­cyclo­hexane-18-crown-6 but differs significantly from the conformation of a free unsolvated mol­ecule. Each aceto­nitrile mol­ecule connects to a crown ether mol­ecule via two of its methyl group H atoms (C—H⋯O). Weaker inter­actions exist between the third H atom of the aceto­nitrile methyl group and an O atom of a neighbouring crown ether mol­ecule (C—H⋯O); and between the N atom of the aceto­nitrile mol­ecule and a H atom of another neighbouring crown ether mol­ecule. All these inter­molecular inter­actions create a three-dimensional network stabilizing the disolvate.

【 授权许可】

CC BY