Molecular structure and electronic populations of two ligands for the benzodiazepine receptor sites: 3-methyl-6-phenyl- and 3-methyl-7-phenyl-1,2,4-triazolo[4,3-b]pyridazines, SR95199 and SR95195; x-ray diffraction analysis and ab initio MO calculations

Thierry Boulanger, Laurence Ledent, Bernadette Norberg, Daniel P. Vercauteren, Guy Evrard, Francois Durant

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

(I) 3-methyl-6-phenyl-1, 2, 4-triazolo[4,3-b]pyridazine, SR95199, C12H10N4, Mr=210.2, monoclinic, P21/n, Dx=1.36 g cm-3, {Mathematical expression}, =1.54178 Å, F(000)=440, T=293 K, final R=0.049, (II) 3-methyl-7-phenyl-1, 2, 4-triazolo[4,3-b]pyridazine, SR95195, C12H10N4, Mr=210.2, monoclinic, P21/n, Dx=1.37 g cm-3, Cu {Mathematical expression}, =1.54178Å, F(000)=440, T=293 K, final R=0.039. The electronic characteristics of the triazolopyridazinic system, as determined by STO-3G molecular orbital (MO) calculations, do not vary as function of the position of the phenyl substituent. © 1989 Plenum Publishing Corporation.

langue originaleAnglais
Pages (de - à)399-410
Nombre de pages12
journalJournal of chemical crystallography
Volume19
Numéro de publication2
Les DOIs
Etat de la publicationPublié - avr. 1989

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