Crystal structure of 2-hydroxy-N-(2-hydroxyethyl)-N-{2-hydroxy-3-[(E)-N-hydroxyethanimidoyl]-5-methylbenzyl}-ethanaminium acetate monohydrate

Gary S. Nichol; Jamie M. Frost; Sergio Sanz; Euan K. Brechin; W. T A Harrison

doi:10.1107/S2056989015002418

Crystal structure of 2-hydroxy-N-(2-hydroxyethyl)-N-{2-hydroxy-3-[(E)-N-hydroxyethanimidoyl]-5-methylbenzyl}-ethanaminium acetate monohydrate

Gary S. Nichol^*
, Jamie M. Frost
, Sergio Sanz
, Euan K. Brechin
, W. T A Harrison

^*Corresponding author for this work

Chemistry

University of Edinburgh

Research output: Contribution to journal › Article › peer-review

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Abstract

The structure of the title hydrated molecular salt, C₁₄H₂₃N₂O₄⁺·C₂H₃O₂^-·H₂O, was determined as part of a wider study on the use of the molecule as a polydentate ligand in the synthesis of Mn^III clusters with magnetic properties. The cation features intramolecular O - H⋯N and N - H⋯O hydrogen-bond interactions. The crystal structure features a range of intermolecular hydrogen-bonding interactions, principally O - H⋯O interactions between all three species in the asymmetric unit. An R₄²(8) graph-set hydrogen-bonding motif between the anion and water molecules serves as a unit which links to the cation via the diethanolamine group. Each O atom of the acetate anion accepts two hydrogen bonds.

Original language	English
Pages (from-to)	186-187
Number of pages	2
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	71
Issue number	3
Early online date	18 Feb 2015
DOIs	https://doi.org/10.1107/S2056989015002418
Publication status	Published - 1 Mar 2015

Bibliographical note

Acknowledgements
We thank The University of Edinburgh for funding the diffractometer purchase.

Keywords

Crystal structure
Hydrate
Hydrogen bonding
Magnetism
Organic salt

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10.1107/S2056989015002418Licence: CC BY

Crystal structure of 2-hydroxy-N-(2-hydroxyethyl)-N-{2-hydroxy-3-[(E)-Nhydroxyethanimidoyl]-5-methylbenzyl}-ethanaminium acetate monohydrate
© 2015 Nicholet al. Licence: Creative Commons Attribution (CC-BY) https://creativecommons.org/licenses/by/4.0/
Final published version, 368 KBLicence: CC BY

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Crystal structure of 2-hydroxy-N-(2-hydroxyethyl)-N-{2-hydroxy-3-[(E)-N-hydroxyethanimidoyl]-5-methylbenzyl}-ethanaminium acetate monohydrate. / Nichol, Gary S.; Frost, Jamie M.; Sanz, Sergio et al.
In: Acta Crystallographica Section E: Structure Reports Online, Vol. 71, No. 3, 01.03.2015, p. 186-187.

Research output: Contribution to journal › Article › peer-review

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title = "Crystal structure of 2-hydroxy-N-(2-hydroxyethyl)-N-\{2-hydroxy-3-[(E)-N-hydroxyethanimidoyl]-5-methylbenzyl\}-ethanaminium acetate monohydrate",

abstract = "The structure of the title hydrated molecular salt, C14H23N2O4+·C2H3O2-·H2O, was determined as part of a wider study on the use of the molecule as a polydentate ligand in the synthesis of MnIII clusters with magnetic properties. The cation features intramolecular O - H⋯N and N - H⋯O hydrogen-bond interactions. The crystal structure features a range of intermolecular hydrogen-bonding interactions, principally O - H⋯O interactions between all three species in the asymmetric unit. An R42(8) graph-set hydrogen-bonding motif between the anion and water molecules serves as a unit which links to the cation via the diethanolamine group. Each O atom of the acetate anion accepts two hydrogen bonds.",

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AU - Nichol, Gary S.

AU - Frost, Jamie M.

AU - Sanz, Sergio

AU - Brechin, Euan K.

AU - Harrison, W. T A

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N2 - The structure of the title hydrated molecular salt, C14H23N2O4+·C2H3O2-·H2O, was determined as part of a wider study on the use of the molecule as a polydentate ligand in the synthesis of MnIII clusters with magnetic properties. The cation features intramolecular O - H⋯N and N - H⋯O hydrogen-bond interactions. The crystal structure features a range of intermolecular hydrogen-bonding interactions, principally O - H⋯O interactions between all three species in the asymmetric unit. An R42(8) graph-set hydrogen-bonding motif between the anion and water molecules serves as a unit which links to the cation via the diethanolamine group. Each O atom of the acetate anion accepts two hydrogen bonds.

AB - The structure of the title hydrated molecular salt, C14H23N2O4+·C2H3O2-·H2O, was determined as part of a wider study on the use of the molecule as a polydentate ligand in the synthesis of MnIII clusters with magnetic properties. The cation features intramolecular O - H⋯N and N - H⋯O hydrogen-bond interactions. The crystal structure features a range of intermolecular hydrogen-bonding interactions, principally O - H⋯O interactions between all three species in the asymmetric unit. An R42(8) graph-set hydrogen-bonding motif between the anion and water molecules serves as a unit which links to the cation via the diethanolamine group. Each O atom of the acetate anion accepts two hydrogen bonds.

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KW - Hydrate

KW - Hydrogen bonding

KW - Magnetism

KW - Organic salt

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Crystal structure of 2-hydroxy-N-(2-hydroxyethyl)-N-{2-hydroxy-3-[(E)-N-hydroxyethanimidoyl]-5-methylbenzyl}-ethanaminium acetate monohydrate

Abstract

Bibliographical note

Keywords

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