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I. Wawrzycka-Gorczyca, Barbara Rzeszotarska, A. Dzygiel, E. Masiukiewicz, Anna E. Koziol

Molecular and crystal structure of 5-amino-1H-[1,2,4]triazole-3-carboxylic acid derivatives

The analysis of molecular structures of three derivatives: 5-amino-3-carbomethoxy-1-methyl-1H-[1,2,4]-triazole (1), 1-acetyl-5-amino-3-carbomethoxy-1H-[1,2,4] -triazole (2) and 5-acetylamino-3-carbomethoxy-1-methyl-1H-[1,2,4]triazole (3) indicate the sensitivity of the N2—N1—C5 fragment of the triazole ring to the substitution. Molecular conformations are influenced by several intra- and intermolecular contacts. In all structures very extensive N—H ... N/O and C—H_(methyl) ... O/N net of secondary interactions is formed. This kind of interactions is common in crystal structures which are proton-deficient and for this reason various types of multi-point interactions are forced. Besides, triazole π ... π stacking interactions are observed.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 218, 07/2003
Pages: 480

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