Abstract
The asymmetric unit of the title mol-ecular salt, C4H8N5+·C2Cl3O2-·H2O, coomprises a 2,4-di-amino-6-methyl-1,3,5-triazin-1-ium cation, a tri-chloro-acetate anion and a water mol-ecule of solvation. The protonated N atom of the cation forms a hydrogen bond with a carboxyl O atom of the anion, which also acts as a hydrogen-atom acceptor with the water mol-ecule. The cations form centrosymmetric dimeric units through R22(8) N-H⋯N bond pairs and are extended into zigzag chains along the c-axis direction, also through similar cyclic R22(8) dual N-H⋯N hydrogen-bonding inter-actions. The water mol-ecule acts as a dual acceptor forming N-H⋯O hydrogen bonds between the amine groups of the cations, forming cyclic R23(8) motifs. The second H atom of the water mol-ecule also acts as a donor in an O-H⋯O hydrogen bond with the second carboxyl O atom, linking the chains along the b-axis direction. These interactions give rise to an overall three-dimensional supra-molecular structure. A Hirshfeld surface analysis was employed in order to study the inter-molecular inter-actions.
Highlights
Triazine heterocyclic -conjugated structures are attractive owing to the chemical flexiblity of their systems and have many applications in medicinal chemistry, materials science and organic synthesis (Boesveld & Lappert, 1997; Boesveld et al, 1999; Reid et al, 2011). 1,3,5-Triazine derivatives represent an important class of compounds because of their potential to be biologically active
Hirshfeld surface analysis and 2D fingerprint plots were employed in order to quantify the contributions of the various intermolecular interactions present in the structure
The water molecule acts as a donor to form a second O1W—H2O2Á Á ÁO2vi hydrogen bond, which together with the O1W—H1O1Á Á ÁO1 hydrogen-bond sequence links the trichloroacetate anions into chains along the b-axis direction
Summary
Triazine heterocyclic -conjugated structures are attractive owing to the chemical flexiblity of their systems and have many applications in medicinal chemistry, materials science and organic synthesis (Boesveld & Lappert, 1997; Boesveld et al, 1999; Reid et al, 2011). 1,3,5-Triazine derivatives represent an important class of compounds because of their potential to be biologically active. 1,3,5-Triazine derivatives represent an important class of compounds because of their potential to be biologically active They are known to be anti-protozoal agents (Baliani et al, 2005), anticancer agents (Menicagli et al, 2004), estrogen receptor modulators (Henke et al, 2002), antimalarials (Agarwal et al, 2005), cyclin-dependent kinase modulators (Kuo et al, 2005) and anti-microbial agents (Koc et al, 2010). Triazine derivatives have been used as building blocks for subtle chemical architectures comprising organic–inorganic hybrid frameworks (Mathias et al, 1994; Zerkowski & Whitesides, 1994; MacDonald & Whitesides, 1994; Guru Row, 1999; Krische & Lehn, 2000; Sherrington & Taskinen, 2001) In these approaches, interplay between molecules is achieved by using diverse styles of non-covalent interactions, which include hydrogen bonds or ionic, hydro-. Symmetry codes: (i) Àx þ 12; y À 12; Àz þ 32; (ii) Àx; Ày þ 1; Àz þ 1; (iii) Àx; y; Àz þ 12; (iv) Àx; y; Àz þ 32; (v) x; Ày þ 1; z þ 12; (vi) Àx þ 12; y þ 12; Àz þ 32
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