Single-crystal X-ray diffraction analysis of designer drugs: Hydrochlorides of metaphedrone and pentedrone

This article, written as a result of cooperation between a police forensic laboratory and an academic institution, outlines the possibility of applying single-crystal X-ray diffraction analysis as an effective method of identifying designer drugs in forensic analysis. This technique allows crystalline samples to be determined with full assurance about their identity, even in the case of new substances for which no reference standards yet exist. Here, single-crystal X-ray diffraction measurements of single-crystal specimens obtained from two samples were performed. Solution and refinement of the structures demonstrated that the target compounds were metaphedrone and pentedrone hydrochlorides - synthetic cathinone derivatives used as recreational stimulants. In addition to the identification of the title compounds, this paper gives a first report on their crystal structures. Once the CIF-files containing the crystal structure data of the title compounds have been deposited in the Cambridge Structural Database - the world repository of small molecule crystal structures - it will be possible to identify single crystals of the title compounds quickly on the basis of simple parameters (lattice parameters a, b, c, α, β, γ and unit cell volume). This description of the relationship between the geometrical parameters of moieties and the analysis of intermolecular interactions occurring in crystals of the title compounds extends knowledge about the synthetic derivatives of cathinone and may play a role in future studies, leading to a better understanding of their characteristic properties.