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

Abstract

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

Keywords

• crystal structure
• 1h-pyrrole ring
• hydrogen bonds
• hirshfeld surface analysis