Dimorphism in (2Z)‐2‐benzyl­idene‐N,7‐dimethyl‐3‐oxo‐5‐phenyl‐2,3‐dihydro‐5H‐1,3‐thia­zolo[3,2‐a]pyrimidine‐6‐carboxamide

The title compound, C₂₂H₁₉N₃O₂S, crystallizes in two polymorphic forms having the same space group, viz. P, with Z′ = 2 and Z′ = 1. In both polymorphs, the planar thia­zole ring is fused cis with the dihydro­pyrimidine ring, the carbamoyl group is in an extended conformation with an anti­clinal orientation with respect to the pyrimidine ring, and the phenyl ring is attached to the pyrimidine ring approximately at a right angle. The two polymorphs have different inter­planar angles between the phenyl and thia­zole rings. The mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds.     

Interaction potential models for bulk Zns,Zns nanoparticle,and Zns nanoparticle‐PMMA from first‐principles

An ab initio derived transferable polarizable force‐field has been developed for Zinc sulphide (ZnS) nanoparticle (NP) and ZnS NP‐PMMA nanocomposite. The structure and elastic constants of bulk ZnS using the new force‐field are within a few percent of experimental observables. The new force‐field show remarkable ability to reproduce structures and nucleation energies of nanoclusters (Zn₁S₁‐Zn₁₂S₁₂) as validated with that of the density functional theory calculations. A qualitative agreement of the radial distribution functions of Zn? O, in a ZnS nanocluster‐PMMA system, obtained using molecular mechanics molecular dynamics (MD) and ab initio MD (AIMD) simulations indicates that the ZnS–PMMA interaction through Zn? O bonding is explained satisfactorily by our force‐field. © 2015 Wiley Periodicals, Inc.     

X-ray crystallographic and theoretical studies of substituted phenyl 3,5-di[N-methyl] carbamoyl-1,4-dihydropyridines: Targets for Ca2+ antagonist

A series of 4(x-substituted phenyl)-1,4-dihydropyridines (x=2—CF₃ (1), 2-CH₃ (2), 2-OCH₃ (3) and 2,4-Cl (4)) with a new substituent, the N-methylcarbamoyl (CONHCH₃) group at C3 and C5 are crystallographically characterized and a comparison has been made with important conformational parameters obtained theoretically. The dihydropyridine rings are in shallow boat conformation. The phenyl substituent orientation is synperiplanar. Both the carbonyl groups are oriented anticlinal in 1, 2 and 3; but in 4, one is synclinal and the other synperiplanar with the adjacent double bond. The presence of solvent molecules in 1 (CH₃OH), 2 (CH₃OH), and 3 (H₂O) has significantly changed the hydrogen bonding pattern. Theoretical studies at the semiempirical AM1 MO level reproduces the general features of the structures. The near planarity of the DHP ring and the orientation of the phenyl substituent make 1 and 2 encouraging targets for pharmacological, study. Crystallographic Data:1: a = 8.793(2), b = 29.962(5), c = 8.215(2) Å, = 115.28(2)°, Monoclinic, P2₁/c; 2: a = 8.799(2), b = 15.789(3), c = 14.074(2) Å, = 100.25(2)°, Monoclinic, P2₁/n; 3: a = 8.347(1), b = 8.986(1), c = 13.749(2) Å, = 97.50(1), = 94.78(1), = 101.38(1)° Triclinic, P1¯4: a = 12.928(3), b = 14.506(3), c = 9.740(2) Å, Orthorhombic, Pca2₁.     

Two quinazolinones: a ring conformational study

The molecules of (±)‐2‐(4‐methoxyphenyl)‐1‐phenethyl‐2,3‐dihydroquinazolin‐4(1H)‐one, C₂₃H₂₂N₂O₂, (I), and (±)‐2‐(1,3‐benzodioxol‐5‐yl)‐1‐phenethyl‐2,3‐dihydroquinazolin‐4(1H)‐one, C₂₃H₂₀N₂O₃, (II), have T‐shaped forms in the crystal structure. The tetrahydropyrimidine ring in both structures adopts a sofa conformation. Both molecules are linked by N—H...O and C—H...O hydrogen bonds to form sheets built from alternating R₂²(8) and R₄⁴(26) [R₄⁴(24) in (II)] edge‐fused rings. Additionally, the structures are stabilized by extensive C—H...π interactions.     

Dichloro dicyano quinone (DDQ) as coupling reagent for high yield synthesis of 3,4‐dihydropyrimidin‐2(1H)‐ones

DDQ catalyzes efficiently the three‐component condensation reaction of aldehyde, β‐ketoester and urea in refluxing acetonitrile to afford the corresponding dihydropyrimidinones. Compared to the classical Biginelli reaction conditions, this new approach consistently has the advantage of excellent yields (80‐92%) and short reaction times 1.5‐2.5 h.     

Lattice thermal expansion of cesium plumbo chloride

The temperature variation of the lattice parameter of CsPbCl₃ in the cubic phase has been studied by x-ray method, from a determination of the precision lattice parameter at various temperatures, ranging from 50°C to 400°C. The coefficient of thermal expansion of CsPbCl₃ can be expressed by the quadratic equation,α _T = 21.6 × 10⁻⁶ + 2.44 × 10⁻⁹ T + 5.90 × 10⁻¹¹ T ².     

One-pot two-step synthesis of fused thiazinofuranone linked geminal bis 1,2,3-triazole hybrids and their in vitro cytotoxic screening

In this study, a series of novel geminal bis 1,2,3-triazoles linked to 2H-furo[2,3-d][1,3]thiazine-2,4,5(1H,6H)-trione ( 3a-3m ) were prepared in one pot starting from 5-Acetyl-4-Hydroxy-1,3-thiazine-2,6-dione ( 1 ) to 6,6-diazido-2H-furo[2,3-d][1,3]thiazine-2,4,5(1H,6H)-trione ( 2 ) followed by Cu(I)-catalyzed azide-alkyne cycloaddition. The synthesized compounds were further explored for in vitro cytotoxic activity against PC3, A549, MCF-7, and HeLa cell lines and results revealed that the five compounds 3c , 3d , 3g , 3l , and 3m have displayed comparable in vitro cytotoxic activity with the standard drug Etoposide.     

Photocatalytic synthesis of urea from in situ generated ammonia and carbon dioxide

TiO(2) and Fe-titanate (different wt%) supported on zeolite were prepared by sol-gel and solid-state dispersion methods. The photocatalysts prepared were characterized by X-ray diffraction, scanning electron microscopy and ultraviolet (UV)-visible diffuse reflectance spectroscopy techniques. Photocatalytic reduction of nitrate in water and isopropanol/oxalic acid as hole scavengers are investigated in a batch reactor under UV illumination. The yield of urea increased notably when the catalysts were supported on zeolite. The Fe-titanate supported catalyst promotes the charge separation that contributes to an increase in selective formation of urea. The product formation is because of the high adsorption of in situ generated CO(2) and NH(3) over shape-selective property of the zeolite in the composite photocatalyst. The maximum yield of urea is found to be 18 ppm while 1% isopropanol containing solution over 10 wt% Fe-titanate/HZSM-5 photocatalyst was used.