Crystal structures of 4-(pyrimidin-2-yl)piperazin-1-ium chloride and 4-(pyrimidin-2-yl)piperazin-1-ium nitrate.

The title salts, C8H13N4 (+)·Cl(-), (I), and C8H13N4 (+)·NO3 (-), (II), contain linked pyridinium-piperazine heterocycles. In both salts, the piperazine ring adopts a chair conformation with protonation at the N atom not linked to the other ring. In the crystal of (I), weak N-H⋯Cl inter-actions are observed, leading to zigzag chains along [100].

Crystal structure of N-(3-benzoyl-4,5,6,7-tetra-hydro-1-benzo-thio-phen-2-yl)benzamide.

In the title compound, C22H19NO2S, the cyclo-hexene ring adopts a half-chair conformation. The dihedral angles between the plane of the thio-phene ring and those of its amide- and carbonyl-bonded benzene rings are 7.1 (1) and 59.

Two tautomers in the same crystal: 3-(4-fluoro-phen-yl)-1H-pyrazole and 5-(4-fluoro-phen-yl)-1H-pyrazole.

The title co-crystal, 3-(4-fluoro-phen-yl)-1H-pyrazole-5-(4-fluoro-phen-yl)-1H-pyrazole (1/1), C9H7FN2, crystallizes with four independent mol-ecules (A, B, C and D) in the asymmetric unit exhibiting two tautomeric forms (A and D; B and C) due to N-H proton exchange between the two N atoms of the pyrazole ring. The dihedral angles between the mean planes of the pyrazole and benzene rings are 15.6 (1), 19.

Crystal structure of 3-[4-(pyrimidin-2-yl)piperazin-1-ium-1-yl]butano-ate.

The title compound, C12H18N4O2, crystallizes in the zwitterionic form with protonation at the N atom of the piperazine ring bearing the carboxylate group. The piperazine ring adopts a slightly distorted chair conformation. In the crystal, N-H⋯O hydrogen bonds are observed, forming chains along [010].

Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone.

FT-IR and FT-Raman spectra of 10,10-Dimethylanthrone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally.