Crystal structure of zwitterionic 4-(ammonio-methyl)-benzoate: a simple mol-ecule giving rise to a complex supra-molecular structure.
Acta Crystallogr Sect E Struct Rep Online
; 70(Pt 11): 385-8, 2014 Nov 01.
Article
en En
| MEDLINE
| ID: mdl-25484753
ABSTRACT
The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammonio-meth-yl)benzoate zwitterion derived from 4-amino-methyl-benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.500.350.15). In the crystal structure, N-Hâ¯O hydrogen bonds together with π-π stacking of the benzene rings [centroid-centroid distance = 3.8602â
(18)â
Å] result in a strongly linked, compact three-dimensional structure.
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