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Journal of the Chilean Chemical Society

On-line version ISSN 0717-9707

Abstract

MAHMOUDI, Ghodrat et al. CRYSTAL STRUCTURE OF (E)-N′-((1H-PYRROL-2-YL)METHYLENE)-4-HYDROXYBENZOHYDRAZIDE. J. Chil. Chem. Soc. [online]. 2019, vol.64, n.3, pp.4496-4501. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072019000304496.

The title compound corresponds to an enaminone E isomer in the solid state. X-ray structure shows that this crystallizes in the orthorrombic system, with space group Pna21 with 2 independent molecules in the asymmetric unit in a non-centrosymmetric setting. The CNNC unit forms dihedral angles of 5.9(3)/2.1(3); 19.7(3)/17.6(3)° with the pyrrole and phenol rings for molecules A and B respectively. The main differences between both molecules is the dihedral torsion between rings, their mean planes form dihedral angles of 25.45(15) and 15.38(15)° for the molecules A and B. In the asymmetric unit, molecules are linked by two weak N – H⋯O hydrogen bonds with set graph-motif R 2 2(16). The crystal structure of title compound generates a two dimensional supramolecular network lying parallel (110) with hydrogen bonds interactions between O – H⋯O and N – H⋯O along to [100] and [001] direction with graph set motifs R 1 2(5), R 2 2(10), C 1 1(8) and C 1 1(12). π stacking interactions are not observed. Hirshfeld surface analysis were used to verify the contributions of the different intermolecular interactions. Both molecules are essentially overlaid between them with RMSD = 0.0574; max D = 0.1211 Å considering inversion and flexibility.

Keywords : Hydrazide; X-ray diffracction; non-covalent interactions; Hirshfeld surface; energy framework.

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