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...
Gespeichert in:
Veröffentlicht in: | Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2019-12, Vol.75 (12), p.1880-1883 |
---|---|
Hauptverfasser: | , , , , , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
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 |