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5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol-ecules of 5-amino-1H-1,2,4-triazole-3-carb-oxy-lic acid in its zwitterionic form (proton transfer occurs from the carb-oxy-lic acid group to the N hetero-atom at position 1), plus one water mol-ecule of crystallization. The organic moieties are disposed into supra-molecular layers linked by N-H?O and N-H?N hydrogen bonds parallel to the bc plane. Additional O-H?O and N-H?O hydrogen bonds involving the water mol-ecules and the organic mol-ecules lead to the formation of double-deck supra-molecular arrangements which are inter-connected along the a axis via ?-? stacking [centroid-centroid distance = 3.507?(3)?Å].

SUBMITTER: Fernandes JA

PROVIDER: S-EPMC3213518 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

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5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate.

Fernandes José A JA Liu Bing B Tomé João P C JP Cunha-Silva Luís L Almeida Paz Filipe A FA

Acta crystallographica. Section E, Structure reports online 20110723 Pt 8

The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol-ecules of 5-amino-1H-1,2,4-triazole-3-carb-oxy-lic acid in its zwitterionic form (proton transfer occurs from the carb-oxy-lic acid group to the N hetero-atom at position 1), plus one water mol-ecule of crystallization. The organic moieties are disposed into supra-molecular layers linked by N-H⋯O and N-H⋯N hydrogen bonds parallel to the bc plane. Additional O-H⋯O and N-H⋯O hydrogen bonds involving the w ...[more]

PMID: 22091097

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