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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

(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.

Original language	English
Pages (from-to)	399-410
Number of pages	12
Journal	Journal of chemical crystallography
Volume	19
Issue number	2
DOIs	https://doi.org/10.1007/BF01194135
Publication status	Published - Apr 1989

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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 chemical crystallography, 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. In: Journal of chemical crystallography. 1989 ; Vol. 19, No. 2. pp. 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 chemical crystallography",

issn = "0277-8068",

publisher = "Springer New York",

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 chemical crystallography, vol. 19, no. 2, pp. 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.
In: Journal of chemical crystallography, Vol. 19, No. 2, 04.1989, p. 399-410.

Research output: Contribution to journal › Article › peer-review

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.

UR - http://www.scopus.com/inward/record.url?scp=30244464256&partnerID=8YFLogxK

U2 - 10.1007/BF01194135

DO - 10.1007/BF01194135

M3 - Article

SN - 0277-8068

VL - 19

SP - 399

EP - 410

JO - Journal of chemical crystallography

JF - Journal of chemical crystallography

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 chemical crystallography. 1989 Apr;19(2):399-410. 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

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