The crystal structure of pitrazepin has been solved by direct methods from single-crystal X-ray diffraction data and refined by full-matrix least squares: monoclinic, space group P21/c, a = 18.845(2), b = 15.424(5), c = 16.950(4) Å, β = 104.51(2) °, Z = 4, two pitrazepin and three water molecules per asymmetric unit, final R factor is 0.042. This compound binds with high affinity to pharmacological GABA-A receptors; it acts as an antagonist. Ab initio molecular orbital calculations for pitrazepin and GABA show that the piperazine and triazole rings of pitrazepin might be considered as the GABA-mimetic moieties.
|Pages (de - à)||217-221|
|Nombre de pages||5|
|journal||J. Chem. Soc. Perkin Trans. II|
|Numéro de publication||3|
|Etat de la publication||Publié - 1989|