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Crystal structure of zwitterionic 4-(ammonio-methyl)-benzoate: a simple mol-ecule giving rise to a complex supra-molecular structure.

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 (0.50:0.35:0.15). In the crystal structure, N-H?O hydrogen bonds together with ?-? stacking of the benzene rings [centroid-centroid distance = 3.8602?(18)?Å] result in a strongly linked, compact three-dimensional structure.

SUBMITTER: Atria AM

PROVIDER: S-EPMC4257293 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of zwitterionic 4-(ammonio-methyl)-benzoate: a simple mol-ecule giving rise to a complex supra-molecular structure.

Atria Ana María AM Garland Maria Teresa MT Baggio Ricardo R

Acta crystallographica. Section E, Structure reports online 20141024 Pt 11

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 (0.50:0.35:0.15). In the crystal structure, N-H⋯O hydrogen bonds together with π-π stacking of the benzene rings [centroid-centroid distance = 3.8602 (18) Å] result in a strongly linked, co ...[more]

PMID: 25484753

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