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In order to overcome the shortcoming of curcumin derivatives, a set of curcumin analogues were designed and synthesized in recent years. The pure product of the title compound was separated by 200-300 mesh silica gel column (petroleum ether/ethyl acetate/methanol = 10:10:1, v/v/v). Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. [Extracted from the article]

Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Additionally, the bromine atom will be able to enhance cell permeability and metabolic stability of the title compound. 5 Zhang, Z., Sangaiah, R., Gold, A., Ball, L. M. Synthesis of uniformly 13C-labeled polycyclic aromatic hydrocarbons. [Extracted from the article]

In order to overcome the shortcoming of curcumin derivatives, a set of curcumin analogues were designed and synthesized in recent years. The pure product of the title compound was separated by 200-300 mesh silica gel column (petroleum ether/ethyl acetate/methanol = 10:10:1, v/v/v). Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. [Extracted from the article]

Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Additionally, the bromine atom will be able to enhance cell permeability and metabolic stability of the title compound. 5 Zhang, Z., Sangaiah, R., Gold, A., Ball, L. M. Synthesis of uniformly 13C-labeled polycyclic aromatic hydrocarbons. [Extracted from the article]

Three novel pharmaceutical co-crystals, (A)·(gallic acid) ( 1 ), (B)·(gallic acid) ( 2 ), and (C)·(gallic acid) ( 3 ) were generated based on 2,6-bis((pyridin-4-yl)methylene)cyclohexanone (A), N -methyl-3,5-bis((pyridin-3-yl)methylene)-4-piperidone (B), N -methyl-3,5-bis((pyridin-4-yl)methylene)-4-piperidone (C) with gallic acid, respectively. They are characterized by elemental analysis, FTIR spectroscopy, 1 H NMR and single-crystal X-ray diffraction. Structural analysis reveals that two pharmaceutical ingredients link each other into H-bonding-driven 3D network in 1 , 2 , or 2D plane in 3 . In addition, their antitumor activities against human neoplastic cell lines A549, SGC-7901, MCF-7, OVCA-433, HePG2 and cytotoxicity for HUVEC cell lines by CCK-8 method were evaluated primarily. Compared with gallic acid and free A, B and C, their antitumor activities have improved distinctly, while cytotoxicities have reduced markedly, especially for co-crystal 1 . This is mainly because of the synergistic effect between pharmaceutical ingredients A, B, and C and gallic acid. [ABSTRACT FROM AUTHOR]

C26H18F2N2O3S, monoclinic, P21/c (no. 14), a = 8.412(3) Å, b = 22.056(8) Å, c = 12.125(4) Å, β = 102.316(5)°, V = 2198.0(14) Å3, Z = 4, Rgt(F) = 0.0475, wRref(F2) = 0.1156, T = 173(2) K. [ABSTRACT FROM AUTHOR]

A 2-D CuICuIImixed oxidation state coordination polymer, [CuIICuI(μ1,3-SCN)2(μ1,1,3-SCN)(PhenE)]n(PhenE: 2-ethoxy-1,10-phenanthroline), has been prepared and its crystal structure determined by X-ray crystallography. In the polymer, CuIIis a distorted trigonal bipyramidal geometry and CuIhas distorted tetrahedral coordination. Thiocyanate bridges in two modes,μ1,3-SCN andμ1,1,3-SCN, resulting in a 2-D coordination sheet. The crystal structure analysis shows that there is a splippedπ–πstacking in the sheet. The fitting for the variable-temperature magnetic susceptibility data gave the magnetic coupling constant 2J = −2.72 cm−1andzJ′ = −2.07 cm−1. The magnetic interaction may be mainly ascribed to intermolecularπ–πmagnetic coupling. [ABSTRACT FROM AUTHOR]

Abstract. A new dinuclear complex, [Cu2(μ1, 3-NCS)2(Ophen)2(OH2)2], (HOphen = 1, 10-phenanthrolin-2-ol) was synthesized and its crystal structure was determined by X-ray crystallography. In the complex, the CuII ion assumes a distorted square pyramidal arrangement and the thiocyanate anion functions as bridged ligand and Ophen as capped ligand. The analysis of the crystal structure shows that there exists a π-π stacking interaction between the adjacent complexes. The theoretical calculations reveal that the magnetic coupling pathways from the thiocyanate anions bridge ligand and the π-π stacking magnetic coupling pathway resulted in the weak ferromagnetic interactions with 2 J = 18.46 cm-1 and 2 J = 10.46 cm-1, respectively. The calculations also display that the spin delocalization and the spin polarization occur in the bridge magnetic coupling system and the π-π stacking magnetic coupling system, and the magnetic coupling mechanism of the π-π stacking can be explained with McConnell I spin-polarization mechanism. The fitting for the data of the variable-temperature magnetic susceptibility with dinuclear CuII formula gave the magnetic coupling constant 2 J = 2.84 cm-1 and zJ′ = 0.03 cm-1, in which the 2 J = 2.84 cm-1 is attributed to the magnetic coupling from the bridge dinuclear CuII unit and the zJ′ = 0.03 cm-1 is ascribed to the π-π stacking magnetic coupling system. The study may benefit to understand the magnetic coupling mechanism of π-π stacking system. [ABSTRACT FROM AUTHOR]

A new mononuclear complex, [Ni(dpphen)(NCS)2] [dpphen = 2,9-di(1H-pyrazol-1-yl)-1,10-phenanthroline], has been prepared and its crystal structure is determined by X-ray crystallography. In the NiII complex, NiII is a distorted octahedral geometry. The crystal structure analysis shows that there exist π−stacking interactions and an intermolecular interaction among adjacent complexes. The fitting to the variable-temperature magnetic susceptibility data gave the magnetic coupling constant J = −1.37 cm−1 (Ĥ = -JŜ1 ⋅ Ŝ2). Theoretical calculations reveal that the π-stacking magnetic coupling pathway resulted in an antiferromagnetic interaction with 2 J = −0.22 cm−1 (Ĥ = -2JŜ1 ⋅ Ŝ2), whereas the magnetic coupling pathway of the intermolecular interaction led to a ferromagnetic interaction with 2 J = 0.10 cm−1 (Ĥ = -JŜ1 ⋅ Ŝ2). The calculations also display that there occur both spin delocalization and spin polarization in the π-stacking magnetic coupling system and the magnetic coupling system of the intermolecular interaction. [ABSTRACT FROM AUTHOR]