Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]

P. Victory; N. Busquets; J. I. Borrell; I. Sánchez; J. Teixidó; B. Serra; A. Alvarez-Larena; J. F. Piniella; J. Guinea; J. Garcia

doi:10.1007/BF01668229

Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]

P. Victory, N. Busquets, J. I. Borrell, I. Sánchez, J. Teixidó, B. Serra, A. Alvarez-Larena, J. F. Piniella, J. Guinea, J. Garcia

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The molecular and crystal structures of the title compound have been determined. The crystals are monoclinic:P2₁/n (14), a=11.072(2), b=14.556(2), c=17.569(3)Å, β=97.85(1)°. V_c=2805Å³, Z=4, D_x=1.285 Mg m^-3, Mo Kα(λ=0.71069 Å). The molecule adopts a twisted conformation in which the relative orientations of the pyridine nitrogen atoms N101 and N201 with respect to the C-S-C angle are N101-inside. The AM1 and PM3 semiempirical calculations performed agree with the crystal structure. Mass and spectral data (ir. uv,¹H and¹³C nmr) are also reported. The in vitro tests indicate absence of antimicrobial activity.

Idioma original	Anglès
Pàgines (de-a)	675-679
Nombre de pàgines	5
Revista	Journal of Chemical Crystallography
Volum	24
Número	10
DOIs	https://doi.org/10.1007/BF01668229
Estat de la publicació	Publicada - d’oct. 1994

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Victory, P., Busquets, N., Borrell, J. I., Sánchez, I., Teixidó, J., Serra, B., Alvarez-Larena, A., Piniella, J. F., Guinea, J., & Garcia, J. (1994). Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]. Journal of Chemical Crystallography, 24(10), 675-679. https://doi.org/10.1007/BF01668229

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title = "Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]",

abstract = "The molecular and crystal structures of the title compound have been determined. The crystals are monoclinic:P21/n (14), a=11.072(2), b=14.556(2), c=17.569(3){\AA}, β=97.85(1)°. Vc=2805{\AA}3, Z=4, Dx=1.285 Mg m-3, Mo Kα(λ=0.71069 {\AA}). The molecule adopts a twisted conformation in which the relative orientations of the pyridine nitrogen atoms N101 and N201 with respect to the C-S-C angle are N101-inside. The AM1 and PM3 semiempirical calculations performed agree with the crystal structure. Mass and spectral data (ir. uv,1H and13C nmr) are also reported. The in vitro tests indicate absence of antimicrobial activity.",

keywords = "Molecular and crystal structures, antimicrobial activity testing",

author = "P. Victory and N. Busquets and Borrell, {J. I.} and I. S{\'a}nchez and J. Teixid{\'o} and B. Serra and A. Alvarez-Larena and Piniella, {J. F.} and J. Guinea and J. Garcia",

year = "1994",

month = oct,

doi = "10.1007/BF01668229",

language = "English",

volume = "24",

pages = "675--679",

journal = "Journal of Chemical Crystallography",

issn = "1074-1542",

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Victory, P, Busquets, N, Borrell, JI, Sánchez, I, Teixidó, J, Serra, B, Alvarez-Larena, A, Piniella, JF, Guinea, J & Garcia, J 1994, 'Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]', Journal of Chemical Crystallography, vol. 24, núm. 10, pàg. 675-679. https://doi.org/10.1007/BF01668229

Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]. / Victory, P.; Busquets, N.; Borrell, J. I. et al.
In: Journal of Chemical Crystallography, Vol. 24, Núm. 10, 10.1994, pàg. 675-679.

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TY - JOUR

T1 - Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]

AU - Victory, P.

AU - Busquets, N.

AU - Borrell, J. I.

AU - Sánchez, I.

AU - Teixidó, J.

AU - Serra, B.

AU - Alvarez-Larena, A.

AU - Piniella, J. F.

AU - Guinea, J.

AU - Garcia, J.

PY - 1994/10

Y1 - 1994/10

N2 - The molecular and crystal structures of the title compound have been determined. The crystals are monoclinic:P21/n (14), a=11.072(2), b=14.556(2), c=17.569(3)Å, β=97.85(1)°. Vc=2805Å3, Z=4, Dx=1.285 Mg m-3, Mo Kα(λ=0.71069 Å). The molecule adopts a twisted conformation in which the relative orientations of the pyridine nitrogen atoms N101 and N201 with respect to the C-S-C angle are N101-inside. The AM1 and PM3 semiempirical calculations performed agree with the crystal structure. Mass and spectral data (ir. uv,1H and13C nmr) are also reported. The in vitro tests indicate absence of antimicrobial activity.

AB - The molecular and crystal structures of the title compound have been determined. The crystals are monoclinic:P21/n (14), a=11.072(2), b=14.556(2), c=17.569(3)Å, β=97.85(1)°. Vc=2805Å3, Z=4, Dx=1.285 Mg m-3, Mo Kα(λ=0.71069 Å). The molecule adopts a twisted conformation in which the relative orientations of the pyridine nitrogen atoms N101 and N201 with respect to the C-S-C angle are N101-inside. The AM1 and PM3 semiempirical calculations performed agree with the crystal structure. Mass and spectral data (ir. uv,1H and13C nmr) are also reported. The in vitro tests indicate absence of antimicrobial activity.

KW - Molecular and crystal structures

KW - antimicrobial activity testing

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JO - Journal of Chemical Crystallography

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ER -

Crystal structure, spectroscopic study, molecular modeling, and in vitro antimicrobial activity testing of 2,2′-thiobis[4,6-diphenylpyridine-3-carbonitrile]

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