Investigation of Electrochemical Studies of Magnesium Ion Conducting Poly(vinyl alcohol)-Poly(vinyl pyrrolidone) Based Blend Polymers.

Polymer blend electrolytes based on magnesium ion conducting PVA-PVP-MgCl2 polymer were prepared at different compositions by solution casting techniques. The prepared films were characterised by various techniques such as XRD and FTIR. Amorphous nature and structural coordination of polymer electrolyte were confirmed by X-ray diffraction and Fourier transform infrared spectroscopy studies. The ionic conductivity of the prepared polymer electrolytes were analysed through ac impedance spectroscopy. The highest conductivity was found to be in the order of ~10-6 Scm-1 at an ambient temperature for the composition of 50PVA:50PVP:5 wt% MgCl2. Conductivity versus temperature plot was found to follow an Arrhenius nature. The dielectric behaviour and ionic transport properties of the polymer electrolytes were also analyzed.

Crystal structure of (E)-2-(4-meth-oxy-styr-yl)-2,3-di-hydro-1H-perimidine aceto-nitrile monosolvate.

The title compound, C20H18N2O·CH3CN, a perimidine deriv-ative, crystallized as an aceto-nitrile monosolvate. The planes of the naphthalene ring system and the meth-oxy-phenyl ring are oriented almost perpendicular to one another, with a dihedral angle of 87.61 (6)°. The conformation about the C=C bond is E. The hexa-hydro-pyrimidine ring has an envelope conformation, with the methine C atom as the flap. In the crystal, the mol-ecules are linked by N-H⋯N hydrogen bonds involving the aceto-nitrile solvent mol-ecule as acceptor, forming zigzag chains propagating along [100].

Methyl (2Z)-2-[(2-formyl-3-methyl-1H-indol-1-yl)meth-yl]-3-(4-meth-oxy-phen-yl)prop-2-enoate.

In the title indole derivative, C22H21NO4, the dihedral angle between the benzene and pyrrole rings of indole moiety is 1.8 (1)°. The plane of the 4-meth-oxy-phenyl ring is oriented with a dihedral angle of 60.7 (1)° with respect to the plane of the indole moiety. The mol-ecular packing is stabilized by C-H⋯O hydrogen bonds which form a V-shaped chain arrangement along the bc plane of the unit cell. In addition to this, C-H⋯π and π-π inter-actions [centroid-centroid distances = 3.8102 (11) and 3.8803(12) Å], which run along the b-axis direction, stabilize the mol-ecular packing.

Crystal structure of 9-butyl-3-(9-butyl-9H-carbazol-3-yl)-9H-carbazole.

In the title carbazole derivative, C32H32N2, the mol-ecule resides on a crystallographic twofold axis, which runs through the central C-C bond. The carbazole ring system is almost planar, with a maximum deviation of 0.041 (1) Šfor one of the ring-junction C atoms. The crystal packing is stabilized by C-H⋯π inter-actions only, which form a C(7) chain-like arrangement along [110] in the unit cell.

Benzylidene-isophorone hybrids with strong anticancer activity.

Isophorone is a cyclic ketone that has gained significant attention in the field of organic chemistry due to its versatile reactivity and structural attributes. Derivatives of isophorone offer a broad spectrum of applications ranging from pharmaceuticals to polymer chemistry. With the aim of developing novel hybrid structures based on benzylidene by combining with isophorone scaffold, we report 3 derivatives of the benzylidene-isophorone hybrids and its potent anticancer activity. In order to optimize the anticancer activity of hybrids di-substitution of -Cl group in C2 and C6 position of phenyl ring (compound1), -OCH3 group in C2 and C5 position of phenyl ring (compound2), and -OCH3 group in C2 and C3 position of phenyl ring (compound3) of benzylidene (PhCH=) moiety were made. The structure of Compounds1,2 and 3 were elucidated using spectral and XRD methods. Compounds1,2 and 3 exhibit space group P c a 21, P-1, and P 1 21/n 1 respectively. Compounds1,2 and 3 were tested for the potent anticancer activity on MDA MB-231 cell line. All the three compounds exhibit good anticancer activity on the breast cancer cells. The parent hybrid with ortho, ortho directing -Cl (1) exhibits strong antiproliferation effect (IC50 = 0.028 µM) on MDA-MB 231 cell line. However, hybrid structures with ortho, meta directing -OCH3 (2) group showed moderate effect (IC50 = 0.061 µM) and hybrid with ortho, meta directing -OCH3 (3) substitution showed the least potent anticancer activity (IC50 = 0.074 µM). The benzylidene-isophorone hybrids exhibit anticancer effects in the following order: 1 > 2 > 3.

Synthesis and crystal structure of (2E)-1-[3,5-bis-(benz-yloxy)phen-yl]-3-(4-eth-oxy-phen-yl)prop-2-en-1-one.

In the title compound, C31H28O4, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benz-yloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C-H⋯O and C-H⋯π inter-actions link the mol-ecules. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, which showed a breakdown into H⋯H (49.8%), H⋯C/C⋯H (33.8%) and H⋯O/O⋯H (13.6%) inter-actions with other types making negligible contributions.

Methyl 9-(4-meth-oxy-phen-yl)-19-methyl-3,12-di-aza-penta-cyclo-[10.7.0.0(2,10).0(3,8).0(13,18)]nona-deca-1(19),13(18),14,16-tetra-ene-10-carboxyl-ate.

The title ester, C27H30N2O3, crystallizes with two independent mol-ecules in the asymmetric unit whose geometrical features are similar. In each mol-ecule, the pyrrolidine ring adopts an envelope conformation, with the fused C atom shared with the piperidine ring as the flap, and the piperidine ring adopts a chair conformation. In the crystal, C-H⋯π inter-actions link the inversion-related molecules and form a dimeric arrangement in the unit cell.

2-[(Ferrocen-1-yl)(hy-droxy)meth-yl]prop-2-ene-nitrile.

In the title ferrocene derivative, [Fe(C5H5)(C9H8NO)], the dihedral angle between the ene-nitrile group and the substituted cyclo-penta-dienyl ring is 71.2 (1)°. The cyclopentadienyl rings of the ferrocene moiety are arranged in an eclipsed conformation. The hy-droxy group, and the corresponding methine H atom, are disordered over two sets of sites with site-occupancy factors of 0.744 (4) and 0.256 (4). An intra-molecular C-H⋯O close contact is observed. In the crystal, O-H⋯N hydrogen bonds form a C(6) chain along [100].

Bis{N-benzyl-N-[2-(thio-phen-2-yl)eth-yl]di-thio-carbamato-κ(2) S,S'}lead(II).

The mol-ecule of the title compound, [Pb(C14H14NS3)2], is located on a twofold rotation axis. The di-thio-carbamate anion S,S'-chelates to the Pb(II) atom, which shows a Ψ-trigonal-bipyramidal coordination. The thio-phene ring is disordered over two positions, the major component having 71.3 (7)% occupancy. The mol-ecular conformation is stabilized by intra-molecular C-H⋯S inter-actions.

1-(2-Chloro-phen-yl)-3-(2-ethyl-hexa-noyl)thio-urea.

In the title compound, C15H21ClN2OS, the central chromophore moiety (C2N2OS) is approximately planar, with a maximum deviation of -0.027 (1) Å, and is oriented at a dihedral angle of 86.7 (1)° with respect to the chloro-phenyl ring. An intra-molecular N-H⋯O hydrogen bond stabilizes the mol-ecular conformation. In the crystal, mol-ecules associate via N-H⋯S hydrogen bonds, forming inversion dimers with motif R 2 (2)(8). These dimers are further connected by N-H⋯O hydrogen bonds, forming R 2 (2)(12) dimers. As a result, hydrogen-bonded chains running along [110] are formed. C-H⋯S inter-actions also occur. The terminal two C atoms of the butyl chain are disordered over two positions with an occupancy ratio of 0.54:0.46.

Crystal structures of (12E)-12-(4-benzyl-idene)-7,7,16-trimethyl-3-(4-methyl-phen-yl)-1-oxa-16-aza-tetra-cyclo-[11.2.1.02,11.04,9]hexa-deca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromo-benzyl-idene)-73-(4-bromo-phen-yl)-,7,16-trimethyl-10-oxa-16-aza-tetra-cyclo-[11.2.1.02,11.04,9]hexa-deca-2(11),4(9)-dien-5-one.

The title compounds, C32H35NO2, (I), and C30H29Br2NO2, (II), differ by the presence of a bromine atom instead of a methyl atom in the para position of two benzene rings of compound (II). The two compounds have a structural overlap r.m.s. deviation of 0.27 Å. The pyran and seven-membered cyclo-heptene rings in both structures adopt boat and boat-sofa conformations, respectively. Intra- and inter-molecular C-H⋯O hydrogen bonds are responsible for the consolidation of the crystal packing of both mol-ecules. In addition to this, weak C-H⋯π inter-actions are also observed. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis.

Bis[N-benzyl-N-(2-phenyl-eth-yl)dithio-carbamato-κ(2)S,S']lead(II).

The mol-ecule of the title compound, [Pb(C(16)H(16)NS(2))(2)], is located on a twofold rotation axis, which runs through the Pb(II) atom. The two dithio-carbamate ligands coordinate the metal in a pyramidal configuration through the S atoms. The two phenyl rings of each dithocarbamate ligand are aligned at a dihedral angle of 78.4 (1)°. The mol-ecular conformation is stabilized by intra-molecular C-H⋯S inter-actions.

1-(2-Hy-droxy-eth-yl)-1'-methyl-4'-(naph-thal-en-1-yl)-1'',2'',3'',4''-tetra-hydro-dispiro-[indoline-3,2'-pyrrolidine-3',2''-naphthalene]-2,1''-dione.

In the title compound, C(33)H(30)N(2)O(3), the pyrrolidine ring adopts an envelope conformation in which the H atom attached the an ortho-C atom deviates from the plane, whereas the cyclo-hexa-none ring in the tetra-hydro-naphthalene fused-ring system adopts a sofa conformation. The oxindoline ring system is almost perpendicular with respect to the mean plane of the pyrrolidine ring, with a dihedral angle of 89.0 (1)°. Five intra-molecular C-H⋯O close contacts are observed. In the crystal, mol-ecules associate via O-H⋯O hydrogen bonds, forming R(2) (2)(14) dimers. In addition, there are weak C-H⋯π inter-actions.

Bis(1,2,3,4-tetra-hydro-quinoline-1-thio-carbon-yl) disulfide.

In the title compound, C20H20N2S4, the N-containing six-membered rings of the two tetra-hydro-quinoline moieties adopt half-chair conformations. Intra-molecular C-H⋯S hydrogen bonding stabilizes the mol-ecular structure. In the crystal, mol-ecules associate via weak C-H⋯π inter-actions.

4-[(E)-(Hy-droxy-imino)-meth-yl]-N,N-di-methyl-anilinium chloride.

In the title compound, C(9)H(13)N(2)O(+)·Cl(-), the cation, apart from the methyl groups, is almost planar, with a maximum deviation of 0.040 (1) Å; the methyl C atoms deviate by 0.389 (2) and -1.247 (1) Å, from the mean plane. In the crystal, cations and anions associate through C-H⋯Cl hydrogen bonds, forming a helical arrangement. In addition, inter-molecular O-H⋯Cl, N-H⋯Cl and C-H⋯N inter-actions are observed.

Resorcinol ninhydrin complex: 1,5,9-trihy-droxy-8-oxatetra-cyclo-[7.7.0.0(2,7).0(10,15)]hexa-deca-2,4,6,10(15),11,13-hexaen-16-one.

In the title compound, C(15)H(10)O(5), the cyclo-penta-none (r.m.s. deviation = 0.049 Å) and oxolane (r.m.s. deviation = 0.048 Å) rings make a dihedral angle of 67.91 (4)°. An intra-molecular O-H⋯O hydrogen bond is observed. In the crystal, mol-ecules associate via O-H⋯O hydrogen bonds, forming a three-dimensional network.

1''-Benzyl-1'-methyl-4'-(naphthalen-1-yl)naphthalene-2-spiro-3'-pyrrolidine-2'-spiro-3''-indoline-1,2''-dione.

In the title compound, C(38)H(32)N(2)O(2), the pyrrolidine ring adopts an envelope conformation, whereas the cyclo-hexa-none ring in the tetra-hydro-naphthalene fused-ring system adopts a half-chair conformation. The benzyl ring is oriented at an angle of 67.1 (1)° with respect to the naphthyl ring system. Four intra-molecular C-H⋯O close contacts and C-H⋯π inter-action are observed. In the crystal, mol-ecules associate via C-H⋯O hydrogen bonds, forming a C(12) chain motif along the ac plane.

(1,2,3,4-Tetra-hydro-isoquinoline-2-carbo-dithio-ato-κS,S')(thio-cyanato-κN)(tri-phenyl-phosphane)nickel(II).

The Ni(II) atom in the mononuclear title compound, [Ni(C(10)H(10)NS(2))(NCS)(C(18)H(15)P)], exists within a S(2)PN donor set that defines a distorted square-planar geometry. A significant asymmetry in the Ni-S bond lengths support the less effective trans effect of SCN(-) over PPh(3).

1',1''-Dimethyl-4'-(naphthalen-1-yl)-1,2,3,4-tetra-hydro-naphthalene-2-spiro-3'-pyrrolidine-2'-spiro-3''-indoline-1,2''-dione.

In the title compound, C(32)H(28)N(2)O(2), the pyrrolidine ring adopts an envelope conformation, whereas the cyclo-hexa-none ring in the tetra-hydro-naphthalene fused-ring system adopts a half-chair conformation. The oxindole ring system is oriented at an angle of 48.2 (1)° with respect to the naphthyl ring system. An intra-molecular C-H⋯O close contact is observed. In the crystal, mol-ecules associate via two C-H⋯O hydrogen bonds, forming R(2) (2)(14) and R(2) (2)(10) dimers.

1'-Methyl-4'-(1-naphth-yl)-1'',2'',3'',4''-tetra-hydro-indane-2-spiro-2'-pyrrolidine-3'-spiro-2''-naphthalene-1,3,1''-trione.

In the title compound, C(32)H(25)NO(3), the pyrrolidine ring adopts an envelope conformation, whereas the cyclo-hexa-none ring in the tetra-hydro-naphthalene fused-ring system adopts a half-chair conformation. The indanedione unit is oriented at an angle of 58.9 (1)° with respect to the naphthyl ring system. Three intra-molecular C-H⋯O close contacts and an intra-molecular C-H⋯π inter-action are observed. In the crystal, mol-ecules associate via C-H⋯O hydrogen bonds, forming a helical chain with a C(10) motif along the b axis.