Crystal structure and Hirshfeld surface analysis of (2<i>Z</i>)-3-oxo-<i>N</i>-phenyl-2-[(1<i>H</i>-pyrrol-2-yl)methylidene]butanamide monohydrate

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Safarova A. S., Khalilov A. N., AKKURT M., Brito I., Bhattarai A., Naghiyev F. N., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.79, pp.1142-1146, 2023 (ESCI) identifier identifier identifier

Abstract

In the title compound, C15H14N2O2 center dot H2O, the 1H-pyrrole ring makes a dihedral angle of 59.95 (13)degrees with the phenyl ring. In the crystal, the molecules are connected by C-H center dot center dot center dot O hydrogen bonds into layers parallel to the (020) plane, while two molecules are connected to the water molecule by two N-H center dot center dot center dot O hydrogen bonds and one molecule by an O-H center dot center dot center dot O hydrogen bond. C-H center dot center dot center dot pi and pi-pi interactions further link the molecules into chains extending in the [(1) over bar 01] direction and stabilize the molecular packing. According to a Hirshfeld surface study, H center dot center dot center dot H (49.4%), C center dot center dot center dot H/H center dot center dot center dot C (23.2%) and O center dot center dot center dot H/H center dot center dot center dot O (20.0%) interactions are the most significant contributors to the crystal packing.