Crystal structure of ammonium (3,5-di-chloro-phen-oxy)acetate hemihydrate.

Graham Smith

doi:10.1107/s2056989015016345

Abstract

In the structure of the title hydrated salt, NH4 +·C8H5Cl2O3 −·0.5H2O, where the anion derives from (3,5-dichlorophenoxy)acetic acid, the ammonium cation is involved in extensive N—H⋯O hydrogen bonding with both carboxylate and ether O-atom acceptors giving sheet structures lying parallel to (100). The water molecule of solvation lies on a crystallographic twofold rotation axis and is involved in intra-sheet O—H⋯Ocarboxylate hydrogen-bonding interactions. In the anion, the oxoacetate side chain assumes an antiperiplanar conformation with the defining C—O—C—C torsion angle = −171.33 (15)°.

Highlights

(3,5-dichlorophenoxy)acetic acid, the ammonium cation is involved in extensive N—H O hydrogen bonding with both carboxylate and ether O-atom acceptors giving sheet structures lying parallel to (100)
The water molecule of solvation lies on a crystallographic twofold rotation axis and is involved in intra-sheet O—H Ocarboxylate hydrogen-bonding interactions
H atoms treated by a mixture of independent and constrained refinement max = 0.21 e Å3

Summary

Introduction

In the structure of the title hydrated salt, NH4+C8H5Cl2O30.5H2O, where the anion derives from (3,5-dichlorophenoxy)acetic acid, the ammonium cation is involved in extensive N—H O hydrogen bonding with both carboxylate and ether O-atom acceptors giving sheet structures lying parallel to (100). Monoclinic, C2=c a = 39.818 (3) Å Science and Engineering Faculty, Queensland University of Technology, GPO Box Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013)

Results

Conclusion