Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[( E )-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2 H )-one

In the title compound, C 10 H 10 N 2 OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into dimers with an R 2 2 (8) ring motif. The dimers are link...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2019-12, Vol.75 (12), p.1880-1883
Hauptverfasser: Daoui, Said, Çınar, Emine Berrin, El Kalai, Fouad, Saddik, Rafik, Dege, Necmi, Karrouchi, Khalid, Benchat, Noureddine
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:In the title compound, C 10 H 10 N 2 OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into dimers with an R 2 2 (8) ring motif. The dimers are linked by C—H...O interactions, forming layers parallel to the bc plane. The theoretical geometric parameters are in good agreement with XRD results. The intermolecular interactions were investigated using a Hirshfeld surface analysis and two-dimensional fingerprint plots. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are by H...H (39.7%), C...H/H...C (17.3%) and O...H/H...O (16.8%) contacts.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989019015147