The Use of Single Crystal X-Ray Diffraction Technique for Characterization of 25I-NBOMe and 25R-NBOH (R = Cl, I, Br, Et) in Forensic Application

Criminal minds create new psychoactive substances (NPS) to dribble the Drug Regulatory System. Early Warning Systems (EWA) were instituted worldwide to combat this practice. Brazilian government has started establishing EWA at a national level since August 2021. The role of drug analysis laboratories in EWA is very important and experts working at forensic laboratories are in the main position to detect NPS and any changes in the molecular structures. However, for this practice, it is necessary to use reliable analyses techniques for unequivocal identification. The goal of this work is to use single-crystal X-ray diffraction (XRD) to detect the presence of NPS and elucidate its molecular structure using single crystals from a seized blotter paper. XRD is also useful to prepare reference substances to produce entries to be included in Fourier transformed infrared spectroscopy (FTIR) and mass spectrometry databases, which are some of the most relevant routine techniques in forensic laboratories. This approach was used to study the NPS 25R-NBOH and 25I-NBOMe using XRD, FTIR, Raman, and nuclear magnetic resonance spectroscopies. The results showed that molecular structure methods must be used to elucidate NPS in an unambiguous manner and the potential of XRD use in the forensic area as a reference method.