(2E,20E)-3,30-(1,4-Phenylene)bis[1-(4-fluorophenyl)- prop-2-en-1-one]

The title bis-chalcone compound, C24H16F2O2, crystallizes with one halfmolecule in the asymmetric unit. The molecule lies about an inversion centre at the centroid of the central benzene ring. The olefinic double bonds adopt E conformations. In the crystal, C—H� � �O hydrogen bonds form sheets of molecules in the ac plane and C—H� � �F hydrogen bonds form zigzag chains along the a-axis direction. These combine to generate a three-dimensional network of molecules stacked along the c-axis direction

(2E,20E)-1,10-(1,4-Phenylene)bis[3-(3-chlorophenyl)- prop-2-en-1-one]

The title bis-chalcone compound, C24H16Cl2O2, crystallizes with one halfmolecule in the asymmetric unit. The molecule has crystallographic inversion symmetry and lies about an inversion centre at the centroid of the central benzene ring. The olefinic double bonds adopt E configurations. The s-trans conformation of the central C—C bond of the enone group is confirmed by a C—C—C C torsion angle of �162.88 (17)�

DNA binding Test, x-ray crystal structure, spectral studies, TG-DTA, and electrochemistry of [CoX2 (dmdphphen)] (dmdphphen is 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline,x = Cl, and NCS) complexes

Two new neutral mixed-ligand cobalt(II) complexes, CoCl2(dmdphphen) 1 and Co(NCS)dmdphphen) 2, where dmdphphen is 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline, were synthesized and characterized by an elemental analysis, UV-Vis, IR, TG/DTA, cyclic voltammetry CV, and single X-ray diffraction. Complex 2 crystallized as monoclinic with a space group P21/c. Co(II) ions are located in a distorted tetrahedral environment. TG/DTA result shows that these complexes are very stable and decomposed through one-step reaction. The two complexes exhibit a quasireversible one-electron response at -550 and 580 mV versus Cp2Fe/Cp2Fe+, which has been assigned to Co(I)/Co(II) and Co(II)/Co(III) couples. Absorption spectral studies reveal that such complexes exhibit hypochromicity during their interaction with CT-DNA. © 2014 Mousa Al-Noaimi et al

(E)-1-(5-Chloro­thio­phen-2-yl)-3-(2,4-di­methyl­phen­yl)prop-2-en-1-one

In the title compound, C\sb 15H\sb 13ClOS, the olefinic double bond adopts an \it E configuration. The mol\-ecule is nearly planar, as seen by the dihedral angle of 9.07(8)\circ between the thio\-phene and phenyl rings. The \it trans configuration of the C=C double bond in the central enone group is confirmed by the C—-C=C—-C torsion angle of 177.6(2)\circ. In the crystal, mol\-ecules are linked by weak C—-H⋅sO and C—-H⋅sS hydrogen bonds, forming chains propagating along the \it c axis

(E)-3-(3-methylthiophen-2-yl)-1-p-tolylprop-2-en-1- one. corrigendum

In the paper by Naveen et al. [IUCrData (2017), 2, x170234], there was an error in the name of one of the authors

Synthesis, spectra and X-ray crystallography of dipyridin-2-ylmethanone oxime and its CuX2(oxime)2 complexes: Thermal, Hirshfeld surface and DFT analysis

Dipyridin-2-ylmethanone oxime (C11H9N3O), was prepared using di-2-pyridyl ketone. The oxime ligand and its neutral CuX2 (oxime)2 (X = Cl or Br) complexes have been identified with the aid of several spectroscopic techniques such as: IR, EI-MS, EA, UV–visible, TG, 1H-NMR and finally the structure of the free oxime ligand was confirmed by X-ray diffraction studies. The oxime crystallizes in the monoclinic space group P21/c, with cell parameters a = 8.8811 (8) Å, b = 10.6362 (8) Å, c = 11.2050 (8) Å, β = 109.085 (4) º, V = 1000.26 (14) Å3 and Z = 4. The molecular conformation is stabilized by a strong intramolecular OH⋯N hydrogen bonding between the hydroxyl group of the oxime moiety and the nitrogen of the pyridine ring. Since the oxime structure was solved by XRD, the ligand structure parameters like bond length and angles were compared to the DFT computed one, the UV–visible to TD-SCF and Hirshfeld surface to MEP analysis

(E)-3-(3-Methyl­thio­phen-2-yl)-1-p-tolyl­prop-2-en-1-one

In the title compound, C\sb 15H\sb 14OS, the dihedral angle between the thio\-phene and benzene rings is 31.34(13)\circ. The thio\-phene S atom and enone C=O group are approximately in an \it anti orientation. In the crystal, mol\-ecules are linked \it via pairs of very weak C—-H-⋅sO hydrogen bonds, forming inversion dimers with \it R\sb 2\sp 2(16) ring motifs

(2E,2′E)-3,3′-(1,4-Phenylene)bis[1-(4-fluorophenyl)prop-2-en-1-one]

The title bis-chalcone compound, C24H16F2O2, crystallizes with one half-molecule in the asymmetric unit. The molecule lies about an inversion centre at the centroid of the central benzene ring. The olefinic double bonds adopt E conformations. In the crystal, C—H...O hydrogen bonds form sheets of molecules in the ac plane and C—H...F hydrogen bonds form zigzag chains along the a-axis direction. These combine to generate a three-dimensional network of molecules stacked along the c-axis direction

Crystal structure, Hirshfeld surface, physicochemical, thermal and DFT studies of (N1E, N2E)-N1,N2-bis((5-bromothiophen-2-yl)methylene)ethane-1,2-diamine N2S2 ligand and its [CuBr(N2S2)]Br complex

A new tetradentate N2S2 Schiff base ligand derived from 5-bromothiophene-2-carbaldehyde and its CuBr(N2S2)Br complex were synthesized in good yield. FT-IR was investigated to monitor the condensation reaction during the ligand synthesis process. The ligand, N2S2, and its complex, CuBr(N2S2)Br, complex have been characterized with the aid of several spectroscopic techniques such as UV–vis., MS, FT-IR, EA, EDS, NMR (for N2S2), as well as by thermal (TG/DTG) analysis. In addition, cyclic voltammetry has been employed to examine the redox behavior of CuBr(N2S2)Br complex in N,N’-dimethylformamide (DMF) containing 0.10 M tetra-n-butylammonium perchlorate (TBAP). The anti-conformation EE isomer of the ligand (N2S2) was confirmed by means of X-ray crystallography; ligand crystallizes in to the monoclinic P21/c space group. N2S2 ligand was subjected to DFT-theoretical calculations and results are consistent with the experimental chemical analysis