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

doi:10.1007/BF01194135

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

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

(I) 3-methyl-6-phenyl-1, 2, 4-triazolo[4,3-b]pyridazine, SR95199, C₁₂H₁₀N₄, M_r=210.2, monoclinic, P2₁/n, D_x=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, M_r=210.2, monoclinic, P2₁/n, D_x=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 originale	Anglais
Pages (de - à)	399-410
Nombre de pages	12
journal	Journal of crystallographic and spectroscopic research
Volume	19
Numéro de publication	2
Les DOIs	https://doi.org/10.1007/BF01194135
Etat de la publication	Publié - avr. 1989

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10.1007/BF01194135

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Boulanger, T., Ledent, L., Norberg, B., Vercauteren, D. P., Evrard, G., & Durant, F. (1989). 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. Journal of crystallographic and spectroscopic research, 19(2), 399-410. https://doi.org/10.1007/BF01194135

Boulanger, Thierry ; Ledent, Laurence ; Norberg, Bernadette et al. / 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. Dans: Journal of crystallographic and spectroscopic research. 1989 ; Vol 19, Numéro 2. p. 399-410.

@article{827a65843d1c405d955a457fbd179196,

title = "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",

abstract = "(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 {\AA}, 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}, =1.54178{\AA}, 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. {\textcopyright} 1989 Plenum Publishing Corporation.",

author = "Thierry Boulanger and Laurence Ledent and Bernadette Norberg and Vercauteren, {Daniel P.} and Guy Evrard and Francois Durant",

note = "Publication code : **RES. .ACAD.",

year = "1989",

month = apr,

doi = "10.1007/BF01194135",

language = "English",

volume = "19",

pages = "399--410",

journal = " Journal of crystallographic and spectroscopic research",

issn = "0277-8068",

publisher = "Plenum Press",

number = "2",

}

Boulanger, T, Ledent, L, Norberg, B , Vercauteren, DP, Evrard, G & Durant, F 1989, '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', Journal of crystallographic and spectroscopic research, VOL. 19, Numéro 2, p. 399-410. https://doi.org/10.1007/BF01194135

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. / Boulanger, Thierry; Ledent, Laurence; Norberg, Bernadette et al.
Dans: Journal of crystallographic and spectroscopic research, Vol 19, Numéro 2, 04.1989, p. 399-410.

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

TY - JOUR

T1 - Molecular structure and electronic populations of two ligands for the benzodiazepine receptor sites

T2 - 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

AU - Boulanger, Thierry

AU - Ledent, Laurence

AU - Norberg, Bernadette

AU - Vercauteren, Daniel P.

AU - Evrard, Guy

AU - Durant, Francois

N1 - Publication code : **RES. .ACAD.

PY - 1989/4

Y1 - 1989/4

N2 - (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.

AB - (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.

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U2 - 10.1007/BF01194135

DO - 10.1007/BF01194135

M3 - Article

SN - 0277-8068

VL - 19

SP - 399

EP - 410

JO - Journal of crystallographic and spectroscopic research

JF - Journal of crystallographic and spectroscopic research

IS - 2

ER -

Boulanger T, Ledent L, Norberg B , Vercauteren DP, Evrard G, Durant F. 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. Journal of crystallographic and spectroscopic research. 1989 avr.;19(2):399-410. doi: 10.1007/BF01194135