2-(2,6-Dichlorophenyl)-<i>N</i>-(1,3-thiazol-2-yl)acetamide

Nayak, Prakash S.; Narayana, B.; Yathirajan, H. S.; Jasinski, Jerry P.; Butcher, Ray J.

doi:10.1107/s1600536813006260

Cited by 3 publications

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“…When, however, the N-aryl group is replaced by a nitrogencontaining heterocyclic unit (Nayak et al, 2013(Nayak et al, , 2013a, N-HÁ Á ÁO hydrogen bonds are absent from the structures and the supramolecular assembly is determined by N-HÁ Á ÁN hydrogen bonds together with some combination of C-HÁ Á ÁN and C-HÁ Á ÁO hydrogen bonds and, in some cases,stacking interactions. An exception is provided by the pyrimidine derivative, N-(4,6-dimethoxypyrimidin-2-yl)-2-(3methylphenyl)acetamide (Praveen et al, 2012); this is an example of a cis-amide (although, unfortunately, the schematic diagram in the original structure report depicts this as a trans-amide) and inversion-related pairs of N-HÁ Á ÁO hydrogen bonds link pairs of molecules into centrosymmetric R 2 2 (8) dimers.…”

Section: Tablementioning

confidence: 99%

HalogenatedC,N-diarylacetamides: molecular conformations and supramolecular assembly

et al. 2014

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Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr.For further information see http://journals.iucr.org/services/authorrights.html Acta Crystallographica Section C: Structural Chemistry specializes in the rapid dissemination of high-quality detailed studies of novel and challenging crystal and molecular structures of interest in the fields of chemistry, biochemistry, mineralogy, pharmacology, physics and materials science. The unique checking, editing and publishing facilities of the journal ensure the highest standards of structural reliability and presentation, while providing for reports on studies involving special techniques or difficult crystalline materials. Papers go beyond reporting the principal numerical and geometrical data, and may include the discussion of multiple related structures, a detailed description of non-routine structure determinations, placing the structure in an interesting scientific, physical or chemical context, or the discussion of interesting physical properties or modes of association. Reports of difficult or challenging structures, such as cases of twinning, severe disorder, or diffuse solvent regions are welcomed, provided the presented structures are correct and the difficulties and strategies used to treat them are scientifically discussed and properly documented. Section C readers have access to an extensive back archive of high-quality structural data.

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Section: Tablementioning

confidence: 99%

HalogenatedC,N-diarylacetamides: molecular conformations and supramolecular assembly

et al. 2014

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A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides

Srivastava

MisraNeeraj

2014

Can. J. Chem.

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We present a theoretical study on three dichloro-substituted (1,3-thiazol-2-yl)acetamides using the first principle density functional approach. Natural bonding orbital analysis is used to discuss the coordination ability of molecules and various global reactivity descriptors are calculated to compare their chemical reactivity. Biological activities of all three molecules are also evaluated. We find that the present molecules show potential coordination ability and their chemical reactivity varies with the position of substitution. We also notice that all three molecules show remarkable biological activities and the (3,4)-dichloro-substituted molecule is relatively more active. The study suggests further investigations on these molecules for their pharmacological importance.

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Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide

Srivastava

Pandey²,

Pandey

et al. 2014

International Journal of Spectroscopy

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A test on calculated vibrational modes of 2-(2,6-dichlorophenyl)-N-(1,3-thiazol-2yl) acetamide using ab initio density functional method has been performed. The calculated harmonic vibrational frequencies are scaled via two schemes, uniform, νscaled=0.9648νcalculated, and nonuniform, νscaled=22.1+0.9543νcalculated. Scaled vibrational modes are compared with experimental FTIR bands. A good correlation is shown between scaled frequencies with the correlation coefficient, R2=0.99638-0.99639. This clearly shows that both schemes efficiently reproduce observed spectrum. However, a close investigation of individual normal modes reveals that nonuniform scaling performs much better than uniform scaling especially in the high frequency region.

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2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide

Abstract: In the title compound, C11H8Cl2N2OS, the mean plane of the dichlorophenyl ring is twisted by 79.7 (7)° from that of the thiazole ring. In the crystal, molecules are linked via pairs of N—H⋯N hydrogen bonds, forming inversion dimers which stack along the a-axis direction.

Cited by 3 publications

References 13 publications

HalogenatedC,N-diarylacetamides: molecular conformations and supramolecular assembly

HalogenatedC,N-diarylacetamides: molecular conformations and supramolecular assembly

A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides

Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide

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2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide

Abstract: In the title compound, C11H8Cl2N2OS, the mean plane of the dichloro­phenyl ring is twisted by 79.7 (7)° from that of the thia­zole ring. In the crystal, molecules are linked via pairs of N—H⋯N hydrogen bonds, forming inversion dimers which stack along the a-axis direction.

Cited by 3 publications

References 13 publications

HalogenatedC,N-diarylacetamides: molecular conformations and supramolecular assembly

HalogenatedC,N-diarylacetamides: molecular conformations and supramolecular assembly

A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides

Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide

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Abstract: In the title compound, C11H8Cl2N2OS, the mean plane of the dichlorophenyl ring is twisted by 79.7 (7)° from that of the thiazole ring. In the crystal, molecules are linked via pairs of N—H⋯N hydrogen bonds, forming inversion dimers which stack along the a-axis direction.