Abstract
The title compound, C8H4N8O4·3H2O, crystallizes in space groupP¯1 with cell constantsa=7.022(1),b=9.507(2),c=10.906(2) Å,α=84.99(1),β=71.89(1),γ=72.56(1)°,Z=2, andV c =660.2 Å3. The structure was solved by direct methods using diffractometer data and was refined by full-matrix least-squares methods to anR value of 0.060 for 2112 observed reflections. The molecule, consisting of a phenyl ring fused to a pyrazole ring with a tetrazole ring connected to it equatorially, is planar except for the N(7) nitro-group oxygen atoms. The structure is stabilized by a three-dimensional network of O-H⋯O, O-H⋯N, and N-H⋯O hydrogen bonds through the water molecules.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Bhattacharjee, S. K., and Ammon, H. L. (1981)Acta Cryst. B 37, 2082.
Britts, K., and Karle, I. L. (1967)Acta Cryst. 22, 308.
Burke-Laing, M., and Laing, M. (1976)Acta Cryst. B 32, 3216.
Carter, O. L., McPhail, A. T., and Sim, G. A. (1966) J. Chem. Soc. (A) 822.
Choi, C. S., and Abel, J. E. (1972)Acta. Cryst. B 28, 193.
Cromer, D. T., and Mann, J. B. (1968)Acta Cryst. A 24, 321.
Duke, J. R. C. (1971)J. Chem. Soc. Chem. Commun. 1, 2.
Iwasaki, F., and Kawano, Y. (1977)Acta Cryst. B 33, 2455.
Kim, H. S., Chu, S., and Jeffrey, G. A. (1970)Acta Cryst. B 27, 896.
Kennard, O., Watson, D. G., Allen, F. H., Isaacs, N. W., Motherwell, W. D. S., Pettersen, R. C., and Town, W. G. (1972)Molecular Structures and Dimensions, Vol. A1 (Oosthoek, Utretcht).
Main, P., Hull, S. E., Lessinger, L., Germain, G., Declercq, J. P., and Woolfson, M. M. (1978)Multan-78. A system of computer programs for the automatic solution of crystal structures from X-ray diffraction data (University of York, England, and Louvain, Belgium).
Om Reddy, G., Krishna Mohan, V., Mohan Murali, B. K., and Chatterjee, A. K. (1981)Thermochim. Acta. 43, 61.
Sake Gowda, D. S., Rudman, R., and Ravindra Acharya, K. (1982)Acta Cryst. B 38, 2487.
Sheldrick, G. M. (1976)SHELX-76 program (University of Cambridge, Cambridge, England).
Stewart, R. F., Davidson, E. R., and Simpson, W. T. (1965)J. Chem. Phys. 42, 3175.
Wei, C. H. (1981)Acta Cryst. B 37, 844.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Sake Gowda, D.S., Puttaraja & Rudman, R. Crystal structure of 4,6-dinitro-1-(5-tetrazolyl)-1H-indazole trihydrate. Journal of Crystallographic and Spectroscopic Research 14, 359–368 (1984). https://doi.org/10.1007/BF01168554
Issue Date:
DOI: https://doi.org/10.1007/BF01168554