Crystal structure of 3-phenyl-7-bromoisoxazolo[4,5-d]pyridazin-4(5H)-one
Tóm tắt
The crystal and molecular structure of 3-phenyl-7-bromoisoxazolo[4,5-d]-pyridazin-4(5H-one, C11H6BrN3O2, has been determined from two- and three-dimensional X-ray data and refined by Fourier and least-squares methods toR = 0·101 for 1187 observed reflexions. Crystals of 3-phenyl-7-bromoisoxazolo-[4, 5-d]pyridazin-4(5H)-one are monoclinic:a = 7·67,b = 6·84,c = 20·52 Å, β = 91·5 °,Z = 4, space groupP21/c. The benzene ring makes an angle of 4·5 ° with the plane of the isoxazole ring, and the other part of the molecule is slightly non-planar. The bond distances and angles compare well with those of other similar molecules. Two N-H...O hydrogen bonds join the two molecules related by a centre of symmetry. Close molecular packing is found in layers parallel to (100).
Tài liệu tham khảo
Biagini, S., Cannas, M. & Marongiu, G. (1969a)Acta Crystallogr. B25, 730.
Biagini, S., Cannas, M. & Marongiu, G. (1969b)Acta Crystallogr. B25, 2108.
Birnbaum, K. B. (1970)Acta Crystallogr. B26, 722.
Bolton, W. (1963)Acta Crystallogr. 16, 166.
Busing, W. R., Martin, K. O. & Levy, H. A. (1962)ORFLS. A Fortran crystallographic least-squares program. Oak Ridge National Laboratory, Tennessee.
Cannas, M. & Marongiu, G. (1967)Z. Kristallogr. 124, 143.
Cannas, M. & Marongiu, G. (1968)Z. Kristallogr. 127, 388.
Carlisle, C. H. & Hossain, M. B. (1966)Acta Crystallogr. 21, 249.
Cucka, P. (1963)Acta Crystallogr. 16, 318.
Darwin, C. G. (1922)Phil. Mag. 43, 800.
Desimoni, G. & Vita Finzi, P. (1967)Tetrahedron 23, 681.
Hall, S. R. & Ahmed, F. R. (1968a)Acta Crystallogr. B24, 337.
Hall, S. R. & Ahmed, F. R. (1968b)Acta Crystallogr. B24, 346.
International Tables for X-Ray Crystallography, Vol. III (Kynoch Press, Birmingham, 1962).
Kitaigorodskii, H. I. (1961)Organic Chemical Crystallography (Consultants Bureau, New York).
Munns, A. R. I. & Tollin, P. (1970)Acta Crystallogr. B26, 1101.
Ringertz, H., (1966)Acta Crystallogr. 20, 397.
Sabelli, C., Tangocci, P. & Zanazzi, P. F. (1969)Acta Crystallogr. B25, 2231.
Sakurai, T. (1962)Acta Crystallogr. 15, 443.
Sletten, J., Sletten, E. & Jensen, L. H. (1968)Acta Crystallogr. B24, 1692.
Wilson, A. J. C. (1942)Nature, London 150, 152.