Abstract
The crystal structure of 2-(carboxy-3'-propyl)-3-amino-6-cyclohexylpyridazin-
ium bromide has been determined by single-crystal X-ray diffraction techniques
and refined by full-matrix least squares. The compound crystallized in the tri-
clinic space group P ]- with a = 10.275(1), b = 11.215(1), c = 7.082(1) A,
c~ = 91.84(1),/3 = 102.21(1), 3~ = 106.77(1) ~ and Z = 2. Final R-factor is
0.045. The main structural results are v e ~ similar to the ones observed for the
6-phenyl analog. These two compounds are GABA-A antagonists. Ab initio
molecular orbital calculations, with STO-3G and 4-31G basis sets, suggest that
the exocyclic nitrogen accurately mimics the nitrogen atom of GABA
ium bromide has been determined by single-crystal X-ray diffraction techniques
and refined by full-matrix least squares. The compound crystallized in the tri-
clinic space group P ]- with a = 10.275(1), b = 11.215(1), c = 7.082(1) A,
c~ = 91.84(1),/3 = 102.21(1), 3~ = 106.77(1) ~ and Z = 2. Final R-factor is
0.045. The main structural results are v e ~ similar to the ones observed for the
6-phenyl analog. These two compounds are GABA-A antagonists. Ab initio
molecular orbital calculations, with STO-3G and 4-31G basis sets, suggest that
the exocyclic nitrogen accurately mimics the nitrogen atom of GABA
Original language | English |
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Pages (from-to) | 561-573 |
Number of pages | 13 |
Journal | Journal of crystallographic and spectroscopic research |
Volume | 17 |
Issue number | 5 |
DOIs | |
Publication status | Published - 1987 |