6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole-2-sulfonamide

Anilkumar, Gopinathan; Kokila, M.K.; Puttaraja,; Karki, Subhas S.; Kulkarni, Manohar V.

doi:10.1107/s1600536806013687

Cited by 2 publications

(2 citation statements)

References 7 publications

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“…41 Even though the dispersion of these parameters over the compared structures, in particular the HÁ Á ÁN1 distance, as well as the R wp figure of merit, are slightly smaller in the case of the Etho_dA model compared with Etho_uB, they still cannot be taken as clear evidence for the fact that the A supra-molecular arrangement would provide a better picture for the actual ethoxzolamide structure. Stronger arguments for such a conclusion are provided instead by a comparison with the data reported in literature on similar sulfonamide containing compounds: [43][44][45][46][47][48][49][50][51] specifically, in all of the analyzed cases it was found that the hydrogen bonding pattern around the -NH 2 moiety corresponds to the supra-molecular arrangement in Fig. 2A.…”

Section: Quantum Mechanical Geometry Optimizationmentioning

confidence: 92%

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling

Filip

Borodi

Filip

2011

Phys. Chem. Chem. Phys.

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A solid state structural investigation of ethoxzolamide is performed on microcrystalline powder by using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct space methods with information from (13)C((15)N) solid-state Nuclear Magnetic Resonance (SS-NMR) and molecular modeling. Quantum chemical computations of the crystal were employed for geometry optimization and chemical shift calculations based on the Gauge Including Projector Augmented-Wave (GIPAW) method, whereas a systematic search in the conformational space was performed on the isolated molecule using a molecular mechanics (MM) approach. The applied methodology proved useful for: (i) removing ambiguities in the XRPD crystal structure determination process and further refining the derived structure solutions, and (ii) getting important insights into the relationship between the complex network of non-covalent interactions and the induced supra-molecular architectures/crystal packing patterns. It was found that ethoxzolamide provides an ideal case study for testing the accuracy with which this methodology allows to distinguish between various structural features emerging from the analysis of the powder diffraction data.

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Section: Quantum Mechanical Geometry Optimizationmentioning

confidence: 92%

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling

Filip

Borodi

Filip

2011

Phys. Chem. Chem. Phys.

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“…Due to increasing interest towards understanding these interactions in solids, quantitative investigation of these interactions using various computational tools provides a platform for evaluating the role of different atom contacts that contribute towards crystal packing. [9][10][11]…”

Section: Introductionmentioning

confidence: 99%

Qualitative and Quantitative Study of Intermolecular Interactions in Imidazo[2,1‐b] [1,3,4] Thiadiazoles

Sowmya

Kumar

et al. 2021

ChemistrySelect

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The crystal structures of three Imidazo [2,3,4] thiadiazole derivatives were determined by single crystal x-ray diffraction method. All compounds are crystallized under monoclinic crystal system, P2 1 space group. In solid-state, the crystal structures are primarily stabilized by CÀ H…O hydrogen bonds. The chloro and bromo substituted structures exhibits sigma hole involved S…O and S…N non-bonding interactions. A detailed analysis of crystal packing with the evaluation of interaction energies of molecular pairs extracted from both PIXEL and quantum chemical methods were presented in detail. In addition, Hirshfeld 2D fingerprint plots are used to estimate intermoleular interactions quantitatively. The isostructurality present in the crystal packing was investigated using XPAC analysis. The molecular electrostatic potential (MEP) was mapped to identify the reaction sites of the molecules. Further nonlinear optical properties are calculated using Density functional theory.

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6-(4-Chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide

Abstract: Key indicatorsSingle-crystal X-ray study T = 291 K Mean (C-C) = 0.004 Å R factor = 0.037 wR factor = 0.102 Data-to-parameter ratio = 11.5For details of how these key indicators were automatically derived from the article, see

Cited by 2 publications

References 7 publications

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling

Qualitative and Quantitative Study of Intermolecular Interactions in Imidazo[2,1‐b] [1,3,4] Thiadiazoles

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