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Preparation and X‐ray analysis of potassium (2,3‐dichlorophenyl)glucosinolate

There has been much interest in obtaining crystals for crystallographic analysis of biologically active glucosinolates. Crystals of potassium (2,3‐dichlorophenyl)glucosinolate were obtained as a dual solvate, containing one methanol and one ethanol molecule of crystallization, K+·C13H14Cl2NO9S2−·CH3...

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Published in:	Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2014-06, Vol.70 (6), p.588-594
Main Authors:	Vo, Quan V., Trenerry, Craige, Rochfort, Simone, White, Jonathan, Hughes, Andrew B.
Format:	Article
Language:	English
Subjects:	2,3‐dichlorophenylglucosinolate biologically active compounds Chemical compounds Crystal structure Crystallography Crystals Ethanol Ethyl alcohol Isomers Methyl alcohol Molecules natural products Networks Potassium Sugars β‐thioglucoside N‐hydroxysulfates
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creator	Vo, Quan V. Trenerry, Craige Rochfort, Simone White, Jonathan Hughes, Andrew B.
description	There has been much interest in obtaining crystals for crystallographic analysis of biologically active glucosinolates. Crystals of potassium (2,3‐dichlorophenyl)glucosinolate were obtained as a dual solvate, containing one methanol and one ethanol molecule of crystallization, K+·C13H14Cl2NO9S2−·CH3OH·C2H5OH. The three‐dimensional polymeric network consists of chains containing the potassium ions coordinated and bridged by sugar O atoms, which run parallel to the a axis and are further crosslinked through the sugar molecules. The channels of this network are occupied by the dichlorophenyl substituents and the ethanol and methanol solvent molecules. The structure of the S‐(2,3,4,6‐tetra‐O‐acetyl‐β‐D‐glucopyranosyl)‐2,3‐dichlorophenylacetothiohydroxymate, C21H23Cl2NO10S, precursor has also been determined and the β‐configuration and Z isomer of the thiohydroximate substituent is confirmed.
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The structure of the S‐(2,3,4,6‐tetra‐O‐acetyl‐β‐D‐glucopyranosyl)‐2,3‐dichlorophenylacetothiohydroxymate, C21H23Cl2NO10S, precursor has also been determined and the β‐configuration and Z isomer of the thiohydroximate substituent is confirmed.</description><identifier>ISSN: 2053-2296</identifier><identifier>ISSN: 0108-2701</identifier><identifier>EISSN: 2053-2296</identifier><identifier>EISSN: 1600-5759</identifier><identifier>DOI: 10.1107/S2053229614009115</identifier><identifier>PMID: 24898963</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>2,3‐dichlorophenylglucosinolate ; biologically active compounds ; Chemical compounds ; Crystal structure ; Crystallography ; Crystals ; Ethanol ; Ethyl alcohol ; Isomers ; Methyl alcohol ; Molecules ; natural products ; Networks ; Potassium ; Sugars ; β‐thioglucoside N‐hydroxysulfates</subject><ispartof>Acta crystallographica. 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subjects	2,3‐dichlorophenylglucosinolate biologically active compounds Chemical compounds Crystal structure Crystallography Crystals Ethanol Ethyl alcohol Isomers Methyl alcohol Molecules natural products Networks Potassium Sugars β‐thioglucoside N‐hydroxysulfates
title	Preparation and X‐ray analysis of potassium (2,3‐dichlorophenyl)glucosinolate
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