1H-TETRAZOL-5(4H)-ONE

Authors
OHNO Y AKUTSU Y ARAI M TAMURA M MATSUNAGA T IDA M
Citation
Y. Ohno et al., 1H-TETRAZOL-5(4H)-ONE, Acta crystallographica. Section C, Crystal structure communications, 54, 1998, pp. 1160-1162
Citations number
9
Categorie Soggetti
Crystallography
Journal title
Acta crystallographica. Section C, Crystal structure communications → ACNP
ISSN journal
01082701
Volume
54
Year of publication
1998
Part
8
Pages
1160 - 1162
Database
ISI
SICI code
0108-2701(1998)54:<1160:>2.0.ZU;2-V
Abstract
The molecular structure determination of the title compound, CH2N4O, d etermined by X-ray crystallography reveals it to be 1H-tetrazol-5(4H)- one, not 5-hydroxytetrazole which had been generally accepted; 1H-tetr azol-5(4H)-one is the keto form with C-2v symmetry. Ab initio calculat ions at the MP2/6-31G level also indicate that 1H-tetrazol-5(4H)-one is the most stable tautomer.