Multicomponent Solvate Crystals of 3,5-Dinitrobenzoic Acid and Acetamide and CSD Analysis of Solvates

Twelve multicomponent solvate crystals (cocrystal solvates) of 3,5-dinitrobenzoic acid and acetamide were synthesized via slow evaporation method. All crystalline materials were characterized by single-crystal X-ray diffraction. All cocrystal solvates are isostructural, and crystal packing forms continuous channels where some solvent molecules are connected via weak intermolecular interactions with 3,5dinitrobenzoic acid and acetamide. All multicomponent solvate crystals encompass amide-amide dimer homo synthons and form R22 (8) motifs. Moreover, the phase purity of solvate crystals was analyzed by powder Xray diffraction. Further, most of the cocrystal solvates were analyzed by nuclear magnetic resonance and differential scanning calorimetry. Cambridge structural database analysis categorizes solvate propensity in single-crystal structures. The importance of hydrogen bond donor/ acceptor nature, size, and shape of solvents is also discussed in the context of crystallization and crystal packing.

Automated summary

Twelve multicomponent solvate crystals were synthesized by slow evaporation method, consisting of 3,5-dinitrobenzoic acid and acetamide. These crystals were characterized by single-crystal X-ray diffraction, showing isostructural properties and continuous channels formed by weak intermolecular interactions. The solvate crystals exhibited amide-amide dimer homo synthons and R22 (8) motifs. The phase purity of solvate crystals was confirmed by powder X-ray diffraction, and their properties were further analyzed by nuclear magnetic resonance and differential scanning calorimetry. The importance of solvent properties, such as hydrogen bond donor/acceptor nature, size, and shape, in crystallization and crystal packing was discussed.