1-{(E)-[4-(4-Hy-droxy-phen-yl)butan-2-yl-idene]amino}-3-phenyl-thio-urea: crystal structure, Hirshfeld surface analysis and computational study.
Acta Crystallogr E Crystallogr Commun
; 77(Pt 8): 788-794, 2021 Aug 01.
Article
em En
| MEDLINE
| ID: mdl-34422302
ABSTRACT
The title thio-urea derivative, C17H19N3OS, adopts a U-shaped conformation with the dihedral angle between the terminal aromatic rings being 73.64â
(5)°. The major twist in the mol-ecule occurs about the ethane bond with the Ci-Ce-Ce-Cb torsion angle being -78.12â
(18)°; i = imine, e = ethane and b = benzene. The configuration about the imine bond is E, the N-bound H atoms lie on opposite sides of the mol-ecule and an intra-molecular amine-N-Hâ¯N(imine) hydrogen bond is evident. In the mol-ecular packing, hydroxyl-O-Hâ¯S(thione) and amine-N-Hâ¯O hydrogen bonding feature within a linear, supra-molecular chain. The chains are connected into a layer in the ab plane by a combination of methyl-ene-C-Hâ¯S(thione), methyl-ene-C-Hâ¯O(hydrox-yl), methyl-C-Hâ¯π(phen-yl) and phenyl-C-Hâ¯π(hy-droxy-benzene) inter-actions. The layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surface highlights the presence of weak methyl-C-Hâ¯O(hydrox-yl) and Hâ¯H inter-actions in the inter-layer region. Computational chemistry indicates that dispersion energy is the major contributor to the overall stabilization of the mol-ecular packing.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Acta Crystallogr E Crystallogr Commun
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Malásia