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

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

Acta Crystallographica Section E: Crystallographic Communications, vol.79, no.Pt 12, pp.1142-1146, 2023 (ESCI)

• Publication Type: Article / Article
• Volume: 79 Issue: Pt 12
• Publication Date: 2023
• Doi Number: 10.1107/s2056989023009799
• Journal Name: Acta Crystallographica Section E: Crystallographic Communications
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.1142-1146
• Keywords: crystal structure, 1H-pyrrole ring, hydrogen bonds, Hirshfeld surface analysis
• Erciyes University Affiliated: Yes

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.