The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies.
Acta Crystallogr C Struct Chem
; 80(Pt 8): 434-439, 2024 Aug 01.
Article
de En
| MEDLINE
| ID: mdl-39028307
ABSTRACT
Cocrystals of thiourea with pyrazine N-oxide as thiourea-pyrazine N-oxide (2/1), C4H4N2O·2CH4N2S, (I), and with phenazine as thiourea-phenazine (6/7), 7C12H8N2·6CH4N2S, (II), both crystallize in the monoclinic space group P21/c. In the crystalline state, molecules of both components are linked by N-H...N hydrogen bonds. In addition, there are R22(8) hydrogen-bond synthons between thiourea molecules in both crystal structures. Furthermore, bifurcated hydrogen bonds between the -NH groups in the thiourea molecule and the N and O atoms in the N-oxide ring [in (I)], as well as the N atom in the central phenazine ring [in (II)], play a significant role in both structures. This emerging motif was thoroughly examined using quantum chemistry methods.
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Langue:
En
Journal:
Acta Crystallogr C Struct Chem
Année:
2024
Type de document:
Article
Pays d'affiliation:
Pologne
Pays de publication:
Royaume-Uni