Data for: Crystal structures of sinomenine hydrochloride solvates and water-facilitated regeneration of the dihydrate
Description
This dataset supports the manuscript entitled “Crystal structures of sinomenine hydrochloride solvates and water-facilitated regeneration of the dihydrate”. The dataset contains crystallographic and computational source files for five solvent-containing crystalline forms of sinomenine hydrochloride, namely SH·2H2O, SH·MeOH, SH·EtOH, SH·i-PrOH and SH·ACN. The crystallographic component includes final CIF files, HKL reflection files, FCF structure-factor files and checkCIF reports. The computational component includes ORCA input and output files, optimized Cartesian coordinates, Hessian/frequency files, property outputs, Molden-format visualization files, gradient files and optimization summaries for the SH ion-pair reference model and the solvate cluster models. These files support the single-crystal structural analysis, FTIR comparison, local interaction analysis and DFT-assisted interpretation reported in the manuscript.