Synthesis of Novel Nitro-Halogenated Aryl-Himachalene Sesquiterpenes from Atlas Cedar Oil Components: Characterization, DFT Studies, and Molecular Docking Analysis against Various Isolated Smooth Muscles.

We report the synthesis of two novel halogenated nitro-arylhimachalene derivatives: 2-bromo-3,5,5,9-tetramethyl-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (bromo-nitro-arylhimachalene) and 2-chloro-3,5,5,9-tetramethyl-1,4-dinitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (chloro-dinitro-arylhimachalene). These compounds were derived from arylhimachalene, an important sesquiterpene component of Atlas cedar essential oil, via a two-step halogenation and nitration process. Characterization was performed using H and C NMR spectrometry, complemented by X-ray structural analysis.

Crystal structure reinvestigation and spectroscopic analysis of tricadmium orthophosphate.

Single crystals of tricadmium orthophosphate, Cd(PO), have been synthesized successfully by the hydro-thermal route, while its powder form was obtained by a solid-solid process. The corresponding crystal structure was determined using X-ray diffraction data in the monoclinic space group 2/. The crystal structure consists of CdO or CdO dimers linked together by PO tetra-hedra through sharing vertices or edges.

A novel phosphate with Co square planar coordination, BaCoFe(PO): structural and magnetic features.

A novel phosphate containing barium, cobalt, and iron was synthesized in single-crystal and polycrystalline forms. Single crystal-based X-ray measurements revealed that it crystallizes in the monoclinic system with the 2/ space group. The structure is made up of linkages between FeO octahedra, CoO square planar units, CoO square pyramidal units, and PO tetrahedra through edges and/or vertices.

New (S)-verbenone-isoxazoline-1,3,4-thiadiazole hybrids: synthesis, anticancer activity and apoptosis-inducing effect.

This study aimed to develop novel isoxazoline-1,3,4-thiadiazole hybrids from (S)-verbenone for potential anticancer treatment, particularly focusing on cytotoxic and apoptotic effects in hormone-sensitive MCF-7 and triple-negative MDA-MB-231 breast cancer cells. (S)-verbenone was used to synthesize hybrids through 1,3-dipolar cycloaddition, followed by thorough characterization. The compounds were screened across cancer cell lines, showing significant anticancer effects.

Crystal structure of barium dinickel(II) iron(III) tris-[orthophosphate(V)], BaNiFe(PO).

The orthophosphate BaNiFe(PO) has been synthesized by a solid-state reaction route and characterized by single-crystal X-ray diffraction and energy-dispersive X-ray spectroscopy. The crystal structure comprises (100) sheets made up of [NiO] dimers that are linked to two PO tetra-hedra common edges and vertices and of linear infinite [010] chains of corner-sharing [FeO] octa-hedra and [PO] tetra-hedra. The linkage of the sheets and chains into a framework is accomplished through common vertices of PO tetra-hedra and [FeO] octa-hedra.

Crystal growth, structure elucidation and CHARDI/BVS investigations of β-KCoFe(PO).

Single crystals of β-KCoFe(PO), potassium cobalt(II) iron(III) bis-(ortho-phosphate), were grown from the melt under atmospheric conditions. This phosphate crystallizes isotypically with KZnFe(PO) in space group 2/, adopting a zeolite- type of structure. The structure of the present phosphate is distinguished by an occupational disorder of the two transition-metal sites with ratios Fe:Co of 0.

Novel Hydrazono-2-Iminothiazolidin-4-Ones Based on a Monoterpenic Skeleton as Potential Antitumor Agents: Synthesis, DFT Studies, in Vitro Cytotoxicity, Apoptosis Inducing Properties and Molecular Docking.

A series of novel 2-iminothiazolidin-4-one analogs have been synthesized from limonaketone, and structurally characterized by HR-MS, H-NMR and C-NMR spectroscopy techniques, and the structure of compound 4 was elucidated by XRD. The newly synthesized products were biologically evaluated in vitro for their cytotoxic activity against human cancer cell lines HT-1080, A549, and MCF-7. Thiazolidinones 9 and 10 were the most active compounds in HT-1080 cell lines (IC =15.

Synthesis, crystal structure and Hirshfeld surface analysis of dimethyl 3-(3-bromo-phen-yl)-6-methyl-7-oxo-3,5,6,7-tetra-hydro-pyrazolo-[1,2-]pyrazole-1,2-di-carboxyl-ate.

The title compound, CHBrNO, resulted from the 1,3-dipolar cyclo-addition reaction between dimethyl acetyl-enedi-carboxyl-ate and (3-bromo-benzyl-idene)-4-methyl-5-oxopyrazolidin-2-ium-1-ide in CHCl. The dihedral angle between the pyrazole rings (all atoms) is 32.91 (10)°; the oxo-pyrazole ring displays an envelope conformation whereas the other pyrazole ring adopts a twisted conformation.

Ultrasound-assisted one-pot three-component synthesis of new isoxazolines bearing sulfonamides and their evaluation against hematological malignancies.

In the present study, following a one-pot two-step protocol, we have synthesized novel sulfonamides-isoxazolines hybrids (3a-r) via a highly regioselective 1,3-dipolar cycloaddition. The present methodology capitalized on trichloroisocyanuric acid (TCCA) as a safe and ecological oxidant and chlorinating agent for the in-situ conversion of aldehydes to nitrile oxides in the presence of hydroxylamine hydrochloride, under ultrasound activation. These nitrile oxides could be engaged in 1,3-dipolar cycloaddition reactions with various alkene to afford the targeted sulfonamides-isoxazolines hybrids (3a-r).

Synthesis, crystal structure determination of a novel phosphate AgZnFe(PO) with an alluaudite-like structure.

Single crystals of AgZnFe(PO) [silver zinc iron phosphate (1.64/1.64/1.

Antiproliferative and apoptotic activity of new indazole derivatives as potential anticancer agents.

To develop potent and selective anticancer agents, a series of novel polysubstituted indazoles was synthesized and evaluated for their in vitro antiproliferative and apoptotic activities against two selected human cancer cell lines (A2780 and A549). Several compounds showed an interesting antiproliferative activity, with IC values ranging from 0.64 to 17 µM against both cell lines.

Crystal structure of SrCo(OH)(PO), a new hy-droxy-phosphate.

Single crystals of strontium tetra-cobalt tris-(orthophosphate) hydroxide, SrCo(OH)(PO), were grown serendipitously under hydro-thermal conditions at 473 K. The crystal structure consists of undulating chains of edge-sharing [CoO] octa-hedra that are linked into (010) layers by common vertices between chains. Adjacent layers are linked along [010] into a framework structure by tetra-hedral [CoO] units and by PO tetra-hedra.

Ethyl 10α-hy-droxy-4,9-dimethyl-14-oxo-3,8,15-trioxa-tetra-cyclo-[10.3.0.0.0]penta-decane-13-spiro-5'-pyrazole-3'-carboxyl-ate.

The ten-membered ring in the title mol-ecule, CHClNO, adopts an approximate chair-chair conformation, whereas the five-membered furan and pyrazole rings display envelope conformations. The mean plane of the furan ring is almost perpendicular to that of the pyrazole ring, as indicated by the dihedral angle between them of 86.45 (9)°.

Crystal structure and Hirshfeld surface analysis of (CHNO)[ZnCl(HO)].

In the title mol-ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra-hydro-1-purin-9-ium aqua-tri-chlorido-zincate(II), (CHNO)[ZnCl(HO)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 (3) Å. In the complex anion, the Zn cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra-hedral geometry.

Crystal structure and Hirshfeld surface analysis of 4-allyl-2-meth-oxy-6-nitro-phenol.

The asymmetric unit of the title compound, CHNO, which was synthesized nitration reaction of eugenol (4-allyl-2-meth-oxy-phenol) with a mixture of nitric acid and sulfuric acid, consists of three independent mol-ecules of similar geometry. Each mol-ecule displays an intra-molecular hydrogen bond involving the hydroxide and the nitro group forming an (6) motif. The crystal cohesion is ensured by inter-molecular C-H⋯O hydrogen bonds in addition to π-π stacking inter-actions between the aromatic rings [centroid-centroid distances = 3.

Synthesis and crystal structure of NaCuIn(PO).

Single crystals of sodium copper(II) indium bis-[phosphate(V)], NaCuIn(PO), were grown from the melt under atmospheric conditions. The title phosphate crystallizes in the space group 2/ and is isotypic with KCuFe(PO). In the crystal, two [CuO] trigonal bipyramids share an edge to form a dimer [CuO] that is connected to two PO tetra-hedra.

Crystal structure of silver strontium copper orthophosphate, AgSrCu(PO).

Crystals of the new compound, AgSrCu(PO), were grown successfully by the hydro-thermal process. The asymmetric unit of the crystal structure of the title compound contains 40 independent atoms (4 Sr, 4.5 Cu, 1 Ag, 6 P and 24 O), which are all in general positions except for one Cu atom, which is located on an inversion centre.

Crystal structure and Hirshfeld surface analysis of bis-[hydrazinium(1+)] hexa-fluorido-silicate: (NH)SiF.

In the title inorganic mol-ecular salt, (NH)SiF, the silicon atom at the centre of the slightly distorted SiF octa-hedron [range of Si-F distances = 1.6777 (4)-1.7101 (4) Å] lies on a crystallographic inversion centre.

Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of -di-aqua-[2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole]di-thio-cyanato-nickel(II).

The reaction of 2,5-bis-(pyridin-4-yl)-1,3,4-oxa-diazole (4-pox) and thio-cyanate ions, used as co-ligand with nickel salt NiCl·6HO, produced the title complex, [Ni(NCS)(CHNO)(HO)]. The Ni atom is located on an inversion centre and is octa-hedrally coordinated by four N atoms from two ligands and two pseudohalide ions, forming the equatorial plane. The axial positions are occupied by two O atoms of coordinated water mol-ecules.

Two new glaserite-type orthovanadates: RbKDy(VO) and CsKGd(VO).

The crystal structures of dirubidium potassium dysprosium bis-(vanadate), RbKDy(VO), and caesium potassium gadolinium bis-(vanadate), CsKGd(VO), were solved from single-crystal X-ray diffraction data. Both compounds, synthesized by the reactive flux method, crystallize in the space group 1 with the glaserite structure type. VO tetra-hedra are linked to DyO or GdO octa-hedra by common vertices to form sheets stacking along the axis.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-chloro-3-[()-(2-phenyl-hydrazinyl-idene)meth-yl]quinoline.

A new quinoline-based hydrazone, CHClN, was synthesized by a condensation reaction of 2-chloro-3-formyl-quinoline with phenyl-hydrazine. The quinoline ring system is essentially planar (r.m.

Magnetic properties of a new cobalt hydrogen vanadate with a dumortierite-like structure: Co(OH)(HVO)(VO).

The magnetic properties of a novel cobalt-based hydrogen vanadate, Co(OH)(HVO)(VO), are reported. This new magnetic material was synthesized in single-crystal form using a conventional hydrothermal method. Its crystal structure was determined from single-crystal X-ray diffraction data and was also characterized by scanning electron microscopy.

Crystal structure of a new tripotassium hexa-nickel iron hexa-phosphate.

A new potassium-nickel iron phosphate, KNiFe(PO), has been synthesized by solid-state reaction and structurally characterized by single-crystal X-ray diffraction and qualitative energy dispersive X-ray spectroscopy (EDS) analysis. The structure is built up by [FeO], [PO], and [NiO] coordination polyhedra, which are linked to each other by edge and corner sharing to form zigzag layers parallel to the plane. These layers are inter-connected by [PO] tetra-hedra and [NiO] octa-hedra common corners, leading to a three-dimensional framework delimiting large channels running along the [100] direction in which the K cations are localized.

Crystal structure of BaCo(BO).

Single crystals of dibarium cobalt(II) bis-(orthoborate), BaCo(BO), have been obtained from the melt. The crystal structure is composed of two isolated (BO) triangles linked to Co cations. The resulting [CoO] square pyramids and the borate anions make up branched rows extending parallel to [010].