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...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2019-12, Vol.75 (12), p.1880-1883
Main Authors: Daoui, Said, Çınar, Emine Berrin, El Kalai, Fouad, Saddik, Rafik, Dege, Necmi, Karrouchi, Khalid, Benchat, Noureddine
Format: Article
Language:English
Subjects:
crystal structure
dft
dihydropyridazine
molecular electrostatic potential
pyridazine
thiophen
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Summary: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