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2-Aminothiazoles have been synthesized by a one-pot, two-step sequential procedure in solution state which does not involve the isolation of intermediates. It involves α-halogenation of corresponding precursor ketones followed by condensation with substituted thiourea derivatives. All the products were analyzed by IR, NMR, mass spectral techniques and four of them were evaluated crystallographically. One of them crystallizes in the triclinic crystal system with space group P 1 ¯ , while, all the other compounds crystallize in the monoclinic crystal system in two different space groups viz. P21/c and P21/n. The modified 2-aminothiazole core did not show any change in the intermolecular interaction. The N-H...N interaction predominates over other interactions forming centrosymmetric head to head dimer with the neighboring atoms. This feature is observed in all the molecules except N-(4-(4-bromophenyl)-3-(2,5-dimethylphenyl)thiazol-2(3H)-ylidene)-2,5-dimethylaniline. [ABSTRACT FROM AUTHOR]

The present work reports a simple, mild and efficient protocol for the reduction of xanthenediones to 8-hydroxy xanthenones and xanthene1,8-diols by using readily available, cost efficient, easy to handle sodium borohydride as the reducing agent. The products obtained are in good to excellent yields with a short reaction duration. The versatility of the reaction, mild reaction conditions, in combination of high yields and easy work-up makes this reaction noteworthy. The synthesized compounds were analyzed spectroscopically. Further, four derivatives were recrystallized and structures were confirmed by crystallographic studies. The crystal structures are stabilized by intermolecular O–H···O hydrogen bonds and C–H···O weak interactions. [ABSTRACT FROM AUTHOR]

The present work deals with a practically efficient protocol designed for the synthesis of 2,7-dibromoxanthenediones using N-bromosuccinimide (NBS) in the presence of p-toluene sulfonic acid (PTSA). A combination of NBS and PTSA in chloroform is an efficient system for selective α-bromination of xanthenediones under mild reaction conditions. The main advantage of this method is short reaction duration, mild reaction conditions, easy work up and in addition the method provides excellent yields. All the compounds synthesized were characterized by spectroscopic techniques. [ABSTRACT FROM AUTHOR]

A rapid and green approach for the synthesis of xanthenediones. This approach has many advantages such as environmentally friendly procedure, excellent yields, and short duration. The products were further confirmed by X-ray crystallography. The compounds 3a and 3b crystallize in space group P21/c and Pbca. The structures are stabilized by C–H···O and O–HˑˑˑO hydrogen bonds. Further, DFT and Hirshfeld surface analysis was carried out to visualize and explore several short intermolecular interactions on the molecular surface. The 2-D fingerprint plot provided the percentage contribution of each individual interactions with 61.9%, 64.0% overall contacts for the compounds 3a and 3b, respectively. [ABSTRACT FROM AUTHOR]

This study reports the synthesis of new indol(1H-3-yl) pyrimidine derivatives 4(a-e) using various substituted indole-3-carbaldehydes, urea and malononitrile in the presence of ammonium chloride. The resulting compounds were characterized using analytical and spectroscopic methods. The molecular docking study exhibits that among the synthesized compounds, 4(c-e) have great binding ability toward B-DNA. The binding efficiencies of compounds 4(c-e) with CT-DNA were evaluated via UV-visible absorption spectral and viscosity studies. The findings establish that the compounds firmly bind through an intercalative mode to CT-DNA and provide a unique pattern of DNA binding. The photo-induced cleavage indicates that the compounds have UV-visible photo nuclease properties toward plasmid DNA as revealed by agarose gel electrophoresis approach. [ABSTRACT FROM AUTHOR]

The present work deals with a practically efficient protocol designed for the synthesis of tetraketones using ultrasound in the presence of boric acid as the catalyst. One of the tetraketone, (3a) was confirmed by crystallographic studies. The molecules in crystal lattice are held together by weak intermolecular C–H···O, C–H···π and intramolecular O–H···O interactions. Hirshfeld surface analysis was carried out for the graphical visualization, while, the 2D fingerprint plots provide percentage contribution of each individual atom-to-atom interactions. Finally, to determine molecular electrical transport properties, we studied the energy difference between highest occupied, HOMO, and lowest unoccupied, LUMO orbitals. [ABSTRACT FROM AUTHOR]

A one-pot synthesis of some novel anionic scaffolds: the substituted-4-((4-trimethylsilyl-1H-1,2,3-triazol-1-yl)methyl)-2H-chromen-2-one is reported. Reaction of 10 different substituted bromomethylcoumarins with trimethylsilylacetylene and sodium azide in the presence of copper(I) iodide catalyst gave the corresponding heteroaryl conjugates: the substituted-4-((4-trimethylsilyl-1H-1,2,3-triazol-1-yl)methyl)-2H-chromen-2-one in 70–92% yields. The structures of the synthesized compounds have been completely characterized by spectral and elemental analyses. For the first time, the representative single-crystal X-ray structure analysis of 6-methoxy-4-((4-trimethylsilyl-1H-1,2,3-triazol-1-yl)methyl)-2H-chromen-2-one is reported which confirms the formation of anionic synthon which bears the trimethylsilyl-group. [ABSTRACT FROM AUTHOR]

Preparation of 2-(4-fluorobexzyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is described and its crystal structure is discussed. The compound crystallizes in the monoclinic space group C2/c with a = 39.941(6) Å, b = 5.698(2) Å, c = 13.272(5) Å β = 90.880°, V = 3020(2) Å3, z = 8. The crystal structure is stabilized by weak intermolecular C-H...N,C-H...O,C-H...S, and C-H...F interactions. [ABSTRACT FROM AUTHOR]

The crystal and molecular structure of 2-(4-fluoro-benzyl)-6-phenyl-imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is described. The compound crystallizes in the monoclinic space group P21/n with a = 7.419(3)Å, b = 8.287(3)Å, c = 25.734(10)Å, β = 91.686(8)°, V = 1,581.6(10)Å3, z = 4. The crystal structure is stabilized by intermolecular C-H...N, C-H...O, and C-H...F interactions. [ABSTRACT FROM AUTHOR]

Structures of the compounds 1-dimethyl amino-3-dimethyl imino 2-(para chlorophenyl) prop-1-ene perchlorate, C 13 H 20 N 2 O 4 Cl 2 ( 3 ) 1-dimethyl amino-3-dimethyl imino 2-(para nitrophenyl) prop-1-ene perchlorate, C 13 H 20 N 3 O 6 Cl( 6 ), and 1-dimethyl amino-3-dimethyl imino 2-(phenyl) prop-1-ene perchlorate, C 13 H 21 N 2 O 4 Cl( 7 ) have been solved. The compounds exhibit NLO property. The C-N bonds are of the order of 1.32 Å, showing a pseudo double bond character. [ABSTRACT FROM PUBLISHER]

Structures of the compounds 1-dimethyl amino-3-dimethyl imino 2-(para chlorophenyl) prop-1-ene perchlorate, C 13 H 20 N 2 O 4 Cl 2 ( 3 ) 1-dimethyl amino-3-dimethyl imino 2-(para nitrophenyl) prop-1-ene perchlorate, C 13 H 20 N 3 O 6 Cl( 6 ), and 1-dimethyl amino-3-dimethyl imino 2-(phenyl) prop-1-ene perchlorate, C 13 H 21 N 2 O 4 Cl( 7 ) have been solved. The compounds exhibit NLO property. The C-N bonds are of the order of 1.32 Å, showing a pseudo double bond character. [ABSTRACT FROM AUTHOR]