Crystal structure and Hirshfeld surface analysis of -{2-[()-(4-methyl-benzyl-idene)amino]-phen-yl}-2-(5-methyl-1--pyrazol-3-yl)acetamide hemihydrate.

Acta Crystallogr E Crystallogr Commun

Laboratory of Heterocyclic Organic Chemistry URAC 21, Pole of Competence Pharmacochemistry, Ave. Ibn Battouta, BP 1014, Faculty of Sciences, Mohammed V University, Rabat, Morocco.

Published: February 2019

The asymmetric unit of the title compound, CHNO·0.5HO, contains two independent organic mol-ecules (1 and 2) and a water mol-ecule of crystallization. The two mol-ecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in mol-ecules 1 and 2, respectively. In each mol-ecule there is intra-molecular C-H⋯O hydrogen bond forming an (6) ring motif. In mol-ecule 1 there is an intra-molecular N-H⋯π(pyrazole) inter-action and an intra-molecular C-H⋯π(pyrazole) inter-action present. Mol-ecule 1 is linked to mol-ecule 2 by a C-H⋯π(benzene ring) inter-action. An intra-molecular N-H⋯N hydrogen bond and an intra-molecular C-H⋯N hydrogen bond are also present in mol-ecule 2. In the crystal, the three components are linked by O-H⋯N, N-H⋯O and N-H⋯N hydrogen bonds, forming chains along the [100] direction. The chains are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming layers parallel to the plane. Finally, the layers are linked by C-H⋯π inter-actions, forming a three-dimensional structure.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362653PMC
http://dx.doi.org/10.1107/S2056989018017747DOI Listing

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