A.B. de Oliveira

A new example of intra­molecular C—H⋯Ni anagostic inter­actions: synthesis, crystal structure and Hirshfeld analysis of cis-bis­[4-methyl-2-(1,2,3,4-tetra­hydro­naphthalen-1-yl­idene)hydrazinecarbo­thio­amidato-κ2N1,S]nickel(II) di­methyl­formamide monosolvate

The homoleptic nickel–thiosemicarbazonate complex shows structural features including an unusual cis-coordination and trans-anagostic Ni—H intramolecular interactions. In the crystal, complex and DMF solvate molecules build up a one-dimensional hydrogen-bonded polymer along [010].

Crystal structure and Hirshfeld analysis of trans-bis­(5-fluoro­indoline-2,3-dione 3-oximato-κ2O2,N3)-trans-bis­(pyridine-κN)copper(II)

The crystal structure and the Hirshfeld surface analysis of a 5-fluoroisatin 3-oxime and copper(II) complex are reported. In the crystal, the centrosymmetric complexes are linked by hydrogen bonding into a three-dimensional network. This work is the second report in the literature of a crystal structure with isatin 3-oxime derivatives acting as ligands (for metal complexes).

Hirshfeld analysis and mol­ecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-yl­idene)-N-methyl­hydrazinecarbo­thio­amide

The title isatin thiosemicarbazone derivative is an intermediate in the synthetic pathway of HIV-1 reverse transcriptase inhibitors. A molecular docking evaluation of the title compound with the ribonucleoside diphosphate reductase (RDR) enzyme was carried out.

Crystal structure of (3E)-5-nitro-3-(2-phenyl­hydrazinyl­idene)-1H-indol-2(3H)-one

The molecule of 5-nitroisatin-3-phenylhydrazone deviates slightly from a planar geometry. In the crystal, molecules are linked by hydrogen bonding into a two-dimensional polymer along (120), forming rings of graph-set motifs (8), (26), (32) and S(6). In addition, molecules are stacked along the [100] through C=O⋯Cg interactions, as suggested by the Hirshfeld surface, which also indicates that the most important contributions for the crystal structure cohesion are O⋯H (28.5%) and H⋯H (26.7%) interactions. An in silico evaluation of the title compound with the dihydrofolate reductase enzyme was performed and N—H⋯O and Cg⋯Cg interactions were found.

Crystal structure of (2E)-3-[4-(di­methyl­amino)­phen­yl]-1-(thio­phen-2-yl)prop-2-en-1-one

In the title chalcone-thiophene derivative, the dihedral angle between the aromatic and the thiophene rings is 11.4 (2)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯S weak interactions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak interactions along [010], forming C(6) chains, and by weak H(methyl–group)⋯Cg(thiophene ring) interactions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out.

Crystal structure of bis­[N-phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothio­amidato-κ2N2,S]zinc dimethyl sulfoxide monosolvate

The synthesis and crystal structure of a ZnII complex with a (3,4-dihydronaphthalen-1(2H-ylidene)-N-phenyl-carbamohydrazinothioate ligand is reported. The crystal structure shows DMSO molecules bridging the complex units, building an one-dimensional H-bonded polymer.

Bis(4-hy­droxy-3-meth­oxy­benzaldehyde 4-phenyl­thio­semicarbazonato-N1,S)nickel(II)

In the title compound, [Ni(C15H14N3O2S)2], the NiII atom lies on a center of symmetry. The deprotonated ligands act as N,S-donors, forming five-membered metalla-rings. The NiII atom is four-coordinated in a slightly distorted square-planar environment. In the crystal, the discrete complex molecules are linked by weak N—H⋯O hydrogen bonds, generating chains along [110]. The chains are further connected via weak O—H⋯N interactions into a layered network extending parallel to (001).

Crystal structure of bis-{μ-4-methyl-N'-[3-(oxido-imino)-butan-2-yl-idene]benzene-sulfono-hydrazidato}bis-[(dimethyl sulfoxide-κO)copper(II)].

In the title compound, [Cu2(C11H13N3O3S)2(C2H6OS)2], the CuII cation is N,N′,O-chelated by a deprotonated hydroxyimino-tosylhydrazone ligand and coordinated by a dimethyl sulfoxide molecule. One O atom from the adjacent hydroxyimino-tosylhydrazone ligand bridges the CuII cation, forming the centrosymmetric dimeric complex. The cation is in an overall distorted N2O3 square-pyramidal coordination environment. The methylbenzene ring is twisted with respect to the hydrazine fragment, with a dihedral angle of 89.54 (9)° between the planes. An intramolecular C—H⋯O hydrogen bond occurs. In the crystal, molecules are linked by weak C—H⋯O and C—H⋯S interactions. Weak π–π stacking is also observed between parallel benzene rings of adjacent molecules, the centroid–centroid distance being 3.9592 (17) Å.

4-Hy-droxy-3-meth-oxy-benzaldehyde 4-phenyl-thio-semicarbazone.

In the crystal structure of the title compound, C11H15N3O2S, the C—N—N—C and C—N—C—C torsion angles involving the benzene ring and ethyl group are 11.91 (15) and 99.4 (2)°, respectively. An intramolecular N—H⋯N hydrogen bond is observed. In the crystal, molecules are linked via N—H⋯O and N—H⋯S hydrogen bonds into a three-dimensional hydrogen bonded network. Finally, the molecules show a herringbone arrangement when viewed along the a axis.

[1-(5-Bromo-2-oxidobenzyl­idene)thio­semicarbazidato-κ3O,N1,S](pyridine-κN)nickel(II)

The reaction of 5-bromosalicylaldehyde thiosemicarbazone with nickel acetate tetrahydrate and pyridine yielded the title compound, [Ni(C8H6BrN3OS)(C5H5N)]. The NiII atom is four-coordinated in a square-planar environment by one deprotonated dianionic thiosemicarbazone ligand, acting in a tridentate chelating mode through N, O and S atoms forming two metalla-rings, and by one pyridine molecule. The complex molecules are linked into dimers by pairs of centrosymmetrical N—H⋯N interactions. In addition, molecules are connected through intermolecular Br⋯Br interactions [3.545 (1) Å], forming chains along the b-axis direction.