In the title compound, C(17)H(14)N(4)O(7)S, the dihedral angle between the two benzene rings is 9.04 (15)°. The centroid-centroid distance of 3.9825 (19) Å between nearly parallel benzene rings of adjacent mol-ecules suggests the existence of π-π stacking. Inter-molecular and intra-mol-ecular N-H⋯O hydrogen bonding is present in the structure. The eth-oxy group is disordered over two sets of sites with an occupancy ratio of 0.580 (15):0.420 (15). The crystal studied was an inversion twin.
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http://dx.doi.org/10.1107/S1600536811012918 | DOI Listing |
Mini Rev Med Chem
January 2025
Department of Chemistry, Kurukshetra University, Kurukshetra, Kurukshetra, 136119, India.
Heterocyclic compounds are increasingly used in medicinal chemistry because they are the main components of many biological processes and materials. Benzimidazole remains the core center of the heterocyclic chemical group, with essential traits such as six-five-member connected rings and two nitrogen atoms at the 1,3 position in a six-membered benzene and five-membered imidazole- fused ring system. Molecules with benzimidazole derivatives serve important functions as therapeutic agents and have shown excellent results in clinical and biological research.
View Article and Find Full Text PDFJ Fluoresc
January 2025
Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Ekaterinburg, 620002, Russian Federation.
Since corrosion causes significant harm to the environment and economy, sustainable corrosion inhibitors are essential. This study set out to examine Anti-corrosion ability of a number of closely related polycyclic compounds of flavone derivatives, namely 5,7-dimethoxyflavone (1), 4',5,7-trimethoxyflavone (2), 3',4',5'-trimethoxyflavone (3), 5-hydroxy-3,3',4',7-tetramethoxyflavone (4), tangeretin (5), 3,3',4',5,6,7,8-heptamethoxyflavone (6), 3',5,7-trihydroxy-4',5',6-trimethoxyflavone (7) and 3',4',5,7-tetrahydroxy-3,6,8-trimethoxyflavone (8), using the DFT/B3LYP/6-311 + + G(d, p) basis set. Monte Carlo simulations were used to reveal the adsorption of the investigated compounds on the Cu(111) surface.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Department of Chemistry, Bahir Dar University, PO Box 79, Bahir Dar, Ethiopia.
The asymmetric unit of the title compound, CHN·Br·CFI, contains one 2,2,6,6 tetra-methyl-piperidine-1-ium cation, one 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecule, and one uncoordinated bromide anion. In the crystal, the bromide anions link the 2,2,6,6-tetra-methyl-piperidine mol-ecules by inter-molecular C-H⋯Br and N-H⋯Br hydrogen bonds, leading to dimers, with the coplanar 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecules filling the space between them. There is a π-π interaction between the almost parallel benzene rings [dihedral angle = 10.
View Article and Find Full Text PDFPolymers (Basel)
December 2024
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi 923-1292, Japan.
Polybenzimidazole (PBI) is a high-performance polymer known for its excellent thermal stability, mechanical strength, and chemical resistance, attributes that are derived from its unique structure comprising repeated benzene and imidazole rings. However, limitations such as relatively low thermal stability and moisture sensitivity restrict its application as a super engineering plastic. In this study, amide groups are incorporated into the PBI backbone to synthesize the copolymer poly(BI--A), effecting a structural modification at the molecular level.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, Helsinki FIN-00014, Finland.
We have calculated the magnetically induced current density (MICD) susceptibility at the all-electron density functional theory level for a series of coronoid molecules of increasing size and compared the MICD susceptibilities with those calculated using the pseudo-π (PP) model. The molecules sustain global diatropic magnetically induced ring currents (MIRCs), whereas paratropic MICD vortices mainly appear inside the benzene rings. The computationally cheaper PP calculations were also employed on circum[]coronene molecules showing that the MICD pattern continues to alternate for odd and even when increasing the size of the molecule.
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