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Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octa-hydro-1,4,7,10,13-benzopenta-oxacyclo-penta-decin-15-yl)urea]bis-(azido-sodium) Chloro-Form Disolvate

Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octa-hydro-1,4,7,10,13-benzopenta-oxacyclo-penta-decin-15-yl)urea]bis-(azido-sodium) Chloro-Form Disolvate

Arnaud Gilles, Mihail Barboiu, Yves-Marie Legrand, Arie van Lee

Acta Crystallogr Sect E Struct Rep Online. 2012 May 1;68(Pt 5):m609-10.

PMID: 22590113

Abstract:

In the title compound, [Na(2)(N(3))(2)(C(21)H(34)N(2)O(6))(2)]·2CHCl(3), the sodium cation is hepta-coordinated by five O atoms of the crown ether unit of the 1-hexyl-3-(2,3,5,6,8,9,11,12-octa-hydro-1,4,7,10,13-benzopenta-oxacyclo-penta-decin-15-yl)urea (L) ligand, the O atom of the urea group of the second, symmetry-related L ligand, and one N atom of the azide anion. The experimentally determined distance 2.472 (2) Å between the terminal azide N atom and the sodium cation is substanti-ally longer than that predicted from density functional theory (DFT) calculations (2.263 Å). The crown ethers complexing the sodium cation are related by an inversion centre and form dimers. The urea groups of the two L ligands are connected in a head-to-tail fashion by classical N-H⋯N hydrogen-bonding inter-actions and form a ribbon-like structure parallel to the b axis. Parallel ribbons are weakly linked through C-H⋯N, C-H⋯O and C-H⋯π inter-actions.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
IAR42410376	Sodium taurochenodeoxycholate-2,2,3,4,4,6,6,7,8-d9			Price

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