N-(2-Nitro­oxyeth­yl)picolinamide

In the title mol­ecule, C8H9N3O4, the amide group is involved in the formation of an intra­molecular N—H⋯N hydrogen bond. In the crystal, mol­ecules related by translation along the a axis are linked into chains via weak inter­molecular C—H⋯O inter­actions

Bis(tetra­phenyl­phospho­nium) bis­[N-(trifluoro­methyl­sulfon­yl)dithio­carbimato(2−)-κ2 S,S′]zincate(II)

The title salt, (C24H20P)2[Zn(C2F3NO2S3)2], consists of a complex dianion and two tetra­phenyl­phospho­nium cations. The ZnII ion displays a distorted tetra­hedral coordination environment with four S atoms from two S,S′-chelated N-(trifluoro­methyl­sulfonyl­)dithio­carbimate anions. In the crystal, besides the ionic inter­action of the oppositely charged ions, inter­molecular C—H⋯O inter­actions between cations and anions are observed. One of the cations inter­acts with an inversion-related equivalent by π–π stacking between phenyl rings, with a centroid–centroid distance of 3.932 (4) Å

Centrosymmetric resonance-assisted intermolecular hydrogen bonding chains in the enol form of ␤-diketone: Crystal structure and theoretical study

Isobenzofuran-1(3H)-ones (phtalides) are heterocycles that present a benzene ring fused to a γ-lactone functionality. This structural motif is found in several natural and synthetic compounds that present relevant biological activities. In the present investigation, the 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)isobenzofuran-1(3H)-one was characterized by single-crystal X-ray analysis. In the crystal structure, there are two molecules per asymmetric unit. One of them exhibits resonance assisted hydrogen bonds (RAHBs). Semi-empirical and DFT calculations were performed to obtain electronic structure and π-delocalization parameters, in order to better understand the energy stabilization of RAHBs in the crystal packing of the studied molecule. The structural parameters showed good agreement between theoretical and experimental data. The theoretical investigation revealed that the RAHBs stabilization energy is directly related to the electronic delocalization of the enol form fragment. In addition, RAHBs significantly affected the HOMO and charge distribution around the conjugated system

A novel Pt2+ complex containing 1,4-benzodioxan-6-amine: Stability, DNA binding, and antitumor effects against human breast cancer cells

In this work, a new platinum(II) complex was prepared by the reaction of K2PtCl4 with 1,4-benzodioxan-6-amine (bda) at room temperature in the molar ratio 2:1 (L:M). The complex was characterized by physicochemical (elemental analysis, TGA/DTA, and conductivity measurements) and spectroscopic methods (UV–Vis, FTIR, 1H, 13C and 195Pt NMR). According to the spectroscopic data, two bda ligands coordinate to the platinum ion in a monodentate manner through the nitrogen atom to give the complex cis-[PtCl2(bda)2]. Stability studies were carried out under different conditions and showed that the complex is stable in pure DMF, although it undergoes slow solvolysis in DMSO. The interaction of this complex with calf thymus DNA (CT-DNA) was studied using circular dichroism (CD), electronic absorption and fluorescence spectroscopy. The complex binds to CT-DNA with a Kb value of 1.06 ​× ​103 ​M−1 and according to data from CD and fluorescence spectroscopy, appears to interact with DNA by electrostatic forces and or other no intercalative binding mode. Compared to cisplatin, the complex exhibited good cytotoxic activity and selectivity against the MCF-7 tumor cell line, displaying an IC50 value of 17.33 ​± ​1.1 ​μM, as well as inhibited MCF-7 ​cells migration

Crystal structure of two new polymeric copper(II) complexes active against Trypanosoma cruzi

We report here the characterization of two new polymeric copper(II) complexes containing 2-chlorobenzhydrazide (2-CH) and two N,N-donor ligands, namely, 1,10-phenanthroline (phen) and 4-4′-dimethoxy-2-2′-bipyridine (dmb). The structure of a new polymeric copper(II) complex in which a perchlorate anion acts as a bridge ligand is discussed in detail. In both complexes, spectral data reveals a bidentate coordination mode for hydrazide, perchlorate and N,N-donor ligand. These metal complexes and their free ligands were evaluated for their trypanocidal and cytotoxic activities and the complex with 1,10-phenanthroline has been much more active than benznidazole, a drug used in the treatment of Chagas disease. Keywords: Copper(II) complexes, Crystal structure, Trypanosoma cruzi, Cytotoxic activit