2-Phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole

The title compound, C15H14N2S, crystallizes with two independent molecules in the asymmetric unit. The central imidazo[2,1-b][1,3]benzothiazole unit is planar (r.m.s. deviations of 0.010 and 0.008 Å for the two independent molecules). The fused tetrahydrohexane ring adopts a half-chair conformation. The phenyl substituent is twisted by 16.96 (13) and 22.89 (12)° relative to the central imidazo[2,1-b][1,3]benzothiazole unit in the two molecules. In the crystal, there are no significant intermolecular interactions present

Knowledge-Based Approaches to H‑Bonding Patterns in Heterocycle-1-Carbohydrazoneamides

We applied the knowledge-based approaches from the CSD-Materials to three novel heterocycle-1-carbohydrazonamides, for which molecular geometry was obtained by means of <i>ab initio</i> calculations, to predict the topological properties of their supramolecular motifs in the crystalline phase. Our survey suggested competition between nitrogen atoms of the heterocycle and carbohydrazonamide moieties to act as acceptors of H-bonding with the donor -NH₂ group that can result in polymorphism based on various H-bonded motifs. The possibility of H-bonded polymorphism was proven for imidazole- and triazole-1-carbohydrazones with the ToposPro knowledge databases, which contain information on relations between local connectivity of molecules and topology of the whole H-bonded system. Experimental structures obtained with single crystal X-ray diffraction belong to the most abundant H-bonded motifs with proposed probabilities in the range 6–44%, thus giving evidence that the CSD-Materials and ToposPro knowledge databases can be combined to successfully predict H-bonded networks even for molecular families with a small number of representatives