Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV

The crystal structure of the hydrated chloride salt of cathinone α-PVP is presented for the first time but has been known on the market of psychoactive substances for a long time. The chloride salt of α-D2PV was crystallized without water mol­ecules in the crystal structure, which allowed a comparison with the hydrated form and thus a better understanding of its properties.

High-pressure synthesis of bilayer nickelate Sr₃Ni₂O₅Cl₂ with a tetra­gonal crystal structure

A theoretical candidate for a new Ni oxide superconductor, Sr₃Ni₂O₅Cl₂, has been synthesized for the first time under high-pressure conditions (10 GPa and 1673 K). While it adopts the tetra­gonal Ruddlesden–Popper phase structure predicted by theoretical calculations, resistance measurements revealed no superconductivity down to 2 K under pressures up to 24 GPa.

Crystallographic studies of piperazine derivatives of 5,5-di­methyl­hydan­toin in the search for structural features of α₁-adrenoreceptors antagonists

Six 5,5-di­methyl­hy­dan­toin derivatives were investigated towards the search for structural features responsible for affinity for α₁-adrenoreceptors. Compounds with higher activity prefer an extended conformation, which leads to larger distances between the end aromatic rings, while for com­pounds with lower affinity, the distances between the end aromatic rings are shorter.

Structure, inter­molecular inter­actions and charge-density distribution of 2-amino-4-meth­oxy-6-methyl­pyrimidine with methyl­sulfamic acid and 4-hy­droxy­benzoic acid: a combined experimental and theoretical study

Two salts of 2-amino-4-meth­oxy-6-methyl­py­rimi­din­ium were analysed with respect to their inter­molecular inter­actions using Hirshfeld surface analysis. The pharmacokinetic properties and drug-like nature of the salts were con­firmed by in-silico ADME prediction.

A developed method of qu­anti­tative phase analysis (QPA) to solve the effect of preferred orientation in phosphate materials

Using the modified reference intensity ratio (RIR) method, it is found that by increasing the number of diffraction peaks used, the qu­anti­tative deviation gradually decreases from 33% to less than 1%. The modified RIR method greatly reduces the influence of preferred orientation on qu­anti­tative phase analysis (QPA) and improves the qu­anti­tative accuracy.