Crystal structure and quantum electronic analyses of pitrazepin, a γ-aminobutyric acid (GABA) receptor antagonist

Thierry Boulanger, Daniel P. Vercauteren, Guy Evrard, François Durant

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)217-221
Number of pages5
JournalJ. Chem. Soc. Perkin Trans. II
Issue number3
Publication statusPublished - 1989

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