Crystal structure and hirshfeld surface analysis of 1, 2, 3, triazole bridged pyrrolizidine grafted macrocycle

Abstract

The title compound was synthesized and characterized by 1H NMR and 13C NMR. The structure of the compound was confirmed through a single crystal X-ray diffraction study. The compound was crystallized in the monoclinic crystal system with the space group P 21/n. The pyrrolizidine moiety of ring A adopts an envelope conformation and ring B as twisted envelope conformation. The molecule exhibited both intermolecular and intramolecular hydrogen bonds. The intermolecular C — H•••N hydrogen bond is involved in the crystal structure stabilization. The molecule also observed C — H•••π, and π — π types of interactions crucial for stability. Hirshfeld surface analysis was carried out to investigate nature intermolecular contact in the crystal. Further, the 2D fingerprint has provided the information about the percentage contribution of intermolecular contact and reveals that the H•••H (62.3%) contact has a maximum contribution when compared to the other intermolecular contacts. Hirsfeld surface mapped with shape index.