2-Ethyl-1H-imidazole-4-carboxylate monohydrate

In the title compound, C7H8N2O4·H2O, the imidazole N atom is protonated and one of the carboxylate groups is deprontonated, forming a zwitterion. The two carboxyl groups are are approximately coplanar with the imidazole ring [O—C—C—C torsion angles = &#8722...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2011-04, Vol.67 (4), p.o996-o997
Main Authors: Shi-Jie Li, Juan-Hua Liu, Wen-Dong Song, Xiao-Fei Li, Dong-Liang Miao
Format: Article
Language:English
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Summary:In the title compound, C7H8N2O4·H2O, the imidazole N atom is protonated and one of the carboxylate groups is deprontonated, forming a zwitterion. The two carboxyl groups are are approximately coplanar with the imidazole ring [O—C—C—C torsion angles = −176.8 (2) and 2.9 (4)° for one group and −4.6 (3) and 176.4 (2)° for the other] and have an intramolecular O—H...O hydrogen bond between them. The water molecule is linked to the organic molecules via an N—H...O hydrogen bonds. Intermolecular O—H...O and N—H...O hydrogen bonds are found in the crystal structure.
ISSN:1600-5368
1600-5368
DOI:10.1107/S1600536811010774