Abstract A novel series of 1 : cocrystals 2‐cyanoguanidinophenytoin (CNG‐DPH) with primary, secondary, and tertiary aliphatic amines has been presented through this work. The antimicrobial activities all new CNG‐DPH‐amine were studied. existence proven crystal structure results. 5‐Oxo‐4,4‐diphenylimidazolidin‐2‐ylidenecyanamide‐piperidine cocrystal (10) is located in an orthorhombic system, the connected via N−H−N hydrogen bond between cyanide group piperidine molecule. Hirshfeld surface...

Abstract This study investigates the modification of polylactic acid (PLA) by incorporation graphene oxide (GO) and metal oxides (ZnO CuO), with aim developing efficient CO₂ sensors. Key properties, including total dipole moment (TDM), energy gap (ΔE), molecular electrostatic potential (MESP), density states (DOS), were calculated using functional theory (DFT) to gain insight into interactions between composites gas. Experimental techniques such as X-ray diffraction (XRD), Fourier transform...

Super‐hydrophobic (SH) surfaces have garnered significant attention due to their potentially diverse range of applications (e.g., self‐cleaning surfaces, waterproof fabrics, non‐stick containers, and microfluidics). The manufacturing methods SH are generally expensive often require specialized tools. In this study, we employed simplified production methods, focused on cheap chemical modification common polymers using nanocomposites create surfaces. Polymer many advantages as a coating by...

An anti-neoplastic fluoro-substituted dispiro-oxindole is described along with theoretical studies and single crystal X-ray analysis.

The [4π + 4π] photodimerization process of the 9-substituted anthracene derivative crystalline 9-methylanthracene (9-MA) was investigated using time-resolved X-ray powder diffraction. study carried out in-situ a CCD area detector. Sequential and parametric Rietveld refinement applied for quantitative phase analysis. results traditional sequential showed that evolution dimerization can be described Johnson–Mehl–Avrami–Kolmogorov (JMAK) model. parameters JMAK equation were obtained...

DFT studies of an anti-proliferative active spiro-oxindole against diverse tumor cell lines were reported.

Abstract Ternary silicate glass (69SiO 2 –27CaO–4P O 5 ) was synthesized with the sol–gel route, and different percentages of germanium oxide GeO (6.25, 12.5, 25%) polyacrylic acid (PAA) were added. DFT calculations performed at B3LYP/LanL2DZ level theory for molecular modelling. X-ray powder diffraction (XRPD) used to study effect /PAA on structural properties. The samples further characterized using DSC, ART-FTIR, mechanical tests. Bioactivity antibacterial tests assessed trace influence...

Two 3-(arylmethylidene)pyrrolidine-2,5-diones,<bold>12a</bold>and<bold>12b</bold>, were synthesized and characterized by powder X-ray diffraction utilizing a high-resolution synchrotron technique as well DFT calculations.

3‐(2,4‐Dichlorophenyl)‐7‐[(2,4‐dichlorophenyl)methylidene]‐11‐methyl‐4‐phenyl‐4,5,11‐triazatricyclo[6.2.1.0*2,6*]undec‐5‐ene ( 3 ) was synthesized in a stereoselective manner. Single crystal X‐ray study of revealed that the structure belongs to triclinic system with space group . The is further stabilized by an intermolecular CH … π interaction. Molecular mechanics force field (MM + ), followed either semi‐empirical AM1 or PM3, used calculate optimized geometrical parameters determined...

Abstract The optimized synthesis of [5-oxo-4,4-diphenylimidazolidin-2-ylidene]cyanamide, which is known as 2-cyanoguanidinophenytoin (CNG-DPH) (3), and (imidazo[4,5-d]imidazole-2,5-diylidine)dicyanamide (4) has been reported in the present work. Furthermore, new Mannich bases derived from CNG-DPH were synthesized via its reaction with formaldehyde using corresponding amines, piperidine (base 5), morpholine 6). Also, antimicrobial activity X-ray crystal structures for their studied. 3 6...

The racemic title compound, C30H26Cl3N3O2, comprises two spiro links, the first connecting piperidine and pyrrolidine rings other indole rings. ring adopts a half-chair conformation, while has an envelope conformation with unsubstituted C atom as flap. dihedral angles between p-Cl-substituted benzene are 33.13 (14) 54.11 (14)°. In crystal, mol-ecules form inversion dimers through pairs of N-H⋯O hydrogen bonds [graph set R 2 (2)(8)]. Aromatic C-H⋯O extend these into ribbon structure,...

N-acylation and O-acylation of pseudoephedrine are studied by using aroyl chlorides and/or ethyl chloroformate as acylating agents. Thus, treatment or its salt with benzoyl p-nitrobenzoyl affords the corresponding N- O-acylated products 2a, b, 3a, b 4. Also, 1 was allowed to react ethoxymethylenemalononitrile yield 2-hydroxy-1-methyl-2-phenylethyl](methyl)amino}methylene)malononitrile (5). New oxazolidine derivatives 6a–c were conveniently synthesized in high yields from reaction different...

The structure of 2-[(4-chlorophenylazo) cyanomethyl] benzoxazole, C15H9ClN4O (I), has triclinic ([Formula: see text]) symmetry. displays N-H ⋯ N hydrogen bonding. 2-[(arylidene) benzoxazoles, C17H10N2O3 (II), C-H N, C In the chlorophenyl and benzoxazole groups adopt a trans configuration with respect to central cyanomethyle hydrazone moiety. Compound (II) crystallized two molecules in asymmetric unit shows cisoid conformation between cyano group nitrogen, contrary (I). benzodioxole an...

Singular value decomposition (SVD) analysis has important applications for time-dependent crystallographic data, extracting significant information. Herein, a successful application of SVD time-resolved powder diffraction data over the course an in-situ photodimerization reaction anthracene derivatives is introduced. revealed results in case 9-methylanthracene and 1-chloroanthracene. The support formation stable dimer phase suggest existence excimer state.

The crystal structure of substituted purine derivative, 8-(3-butyl-4-phenyl-2,3-dihydrothiazol-2-ylidene)hydrazino-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-diones, caffeine has been determined. It crystallized in monoclinic system and space group P2 1 /c with unit cell parameters a = 15.2634 (9), b 13.4692 c 11.9761 (7) Å, β 108.825 (3)°. Although each constituting moiety the individually is planar, nonplanar configuration for whole molecule was noticed. Molecular mechanics computations...

The crystal structure of the title compound, 2-(4-amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole, was determined. has P1 space group and triclinic system with unit cell parameters a = 5.174(3) Å, b 6.411(6) c 12.369(10) α 86.021(4)°, β 84.384(5)°, γ 77.191(5)°. consists benzoxazole connected benzyl via thiazole (attached amino thione). Benzoxazole rings are almost planar (maximum deviation at C1, −0.013(3) C10, 0.0041(3) resp.). phenyl ring is nearly perpendicular to both rings....

Abstract The new, unexpected bioactive bis‐hydrazone derivative (4) was obtained, in 74 % yield, by reacting two molar equivalents of pyrazole‐4‐carbaldehyde (1) with one equivalent 2,5‐dihydrazineyl‐1,3,4‐thiadiazole (2). compound comprehensively characterized, including X‐ray single crystal, DFT calculations, and bioactivity assessments. Hirschfeld surface analysis confirmed the presence hydrogen bonding interactions, particularly N−H⋅⋅⋅N C−H⋅⋅⋅π which influence overall crystal packing....

Abstract In recent years, Bismuth Ferrite (BiFeO 3 , BFO) has emerged as a promising multiferroic material due to its high antiferromagnetic Néel temperature (T N ~ 623–643 K) and ferroelectric Curie C 1083–1103 K). These properties make BFO strong candidate for exhibiting magnetoelectric effect even at room temperature. Understanding the temperature-dependent behavior of is crucial optimizing performance in applications where stable operational temperatures essential enhancing device...