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

Safarova, AS; Khalilov A.N.; Akkurt, M; Brito, I.; Bhattarai, A; Naghiyev F.N.; Mamedov I.G.

Keywords: crystal structure, hydrogen bonds, Hirshfeld surface analysis, 1H-pyrrole ring

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 [101] 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.

Más información

Título según WOS: Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
Título según SCOPUS: Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methyl-idene]butanamide monohydrate
Título de la Revista: Acta Crystallographica Section E: Crystallographic Communications
Volumen: 79
Número: 12
Editorial: International Union of Crystallography
Fecha de publicación: 2023
Página de inicio: 1142
Página final: 1146
Idioma: English
DOI:

10.1107/S2056989023009799

Notas: ISI, SCOPUS