Probing the relationships between molecular conformation and intermolecular contacts in N,N-dibenzyl-N '-(furan-2-carbonyl)thiourea

Author(s)

Perez, Hiram ; Correa, Rodrigo S. ; Maria Plutin, Ana ; O'Reilly, Beatriz ; Andrade, Marcelo B.

• Document type: Journal article
• Source: ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS; v. 68, p. 4-pg., 2012-01-01.

Abstract

In the crystal structure of the title compound, C20H18N2O2S, molecules are linked by bifurcated C-H center dot center dot center dot O hydrogen-bond interactions, giving rise to chains whose links are composed of alternating centrosymmetrically disposed pairs of molecules and characterized by R-2(2)(10) and R-2(2)(20) hydrogen-bonding motifs. Also, N-H center dot center dot center dot S hydrogen bonds form infinite zigzag chains along the [010] direction, which exhibit the C(4) motif. Hirshfeld surface and fingerprint plots were used to explore the intermolecular interactions in the crystal structure. This analysis confirms the important role of C-H center dot center dot center dot O hydrogen bonds in the molecular conformation and in the crystal structure, providing a potentially useful tool for a full understanding of the intermolecular interactions in acylthiourea derivatives. (AU)

• FAPESP's process: 09/08131-1 - Ruthenium complexes containing ligands with biologic interest: chemical and structural aspects and evaluation of their citotoxicity against tumoral cells
• Grantee: Rodrigo de Souza Corrêa
• Support Opportunities: Scholarships in Brazil - Doctorate