Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
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 CâH· · ·O hydrogen bonds into layers parallel to the (020) plane, while two molecules are connected to the water molecule by two NâH· · ·O hydrogen bonds and one molecule by an OâH· · ·O hydrogen bond. CâH· · Â·Ï and ÏâÏ 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 |