TY - JOUR
T1 - Crystal structure and quantum electronic analyses of pitrazepin, a γ-aminobutyric acid (GABA) receptor antagonist
AU - Boulanger, Thierry
AU - Vercauteren, Daniel P.
AU - Evrard, Guy
AU - Durant, François
N1 - Publication code : **RES. ACAD.
PY - 1989
Y1 - 1989
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=37049073557&partnerID=8YFLogxK
M3 - Article
SN - 0300-9580
SP - 217
EP - 221
JO - Journal of the Chemical Society. Perkin Transactions 2
JF - Journal of the Chemical Society. Perkin Transactions 2
IS - 3
ER -