ABSTRACT
The crystal structures and Hirshfeld surface analyses of three salts of 1-(4-nitro-phenyl)-piperazine with 2-chloro-benzoic acid, 2-bromo-benzoic acid and 2-iodo-benzoic acid are reported. The chloro-benzoate salt, C10H14N3O2 +·C7H4ClO2 -, contains whole-ion-disordered cations and anions, which were modeled with two equivalent conformations with occupancies of 0.745â (10)/0.255â (10) and 0.563â (13)/0.437â (13), respectively. The bromo-benzoate and iodo-benzoate derivatives are isomorphous and crystallize as hemihydrates, viz. C10H14N3O2 +·C7H4BrO2 -·0.5H2O and C10H14N3O2 +·C7H4IO2 -·0.5H2O, respectively [the water mol-ecule is disordered over two locations with occupancies of 0.276â (3)/0.223â (3) for the iodo-benzoate derivative]. In the extended structures, all three salts feature an R 4 4(12) loop of two anions and two cations linked by N-Hâ¯O hydrogen bonds.
ABSTRACT
The title compound, C18H17N3O3S·C2H6OS, crystallizes in the monoclinic space group P21 /c. In the crystal, C 1 1(9) chains of C-Hâ¯O inter-actions are formed, propogating in the c-axis direction. The N-H hydrogen atom forms a strong hydrogen bond with the oxygen atom of a DMSO solvate mol-ecule.
ABSTRACT
The structures and Hirshfeld surface analysis of three salts of 1-(4-nitro-phenyl)-piperazine are discussed. In 4-(4-nitro-phen-yl)piperazin-1-ium salicylate (C10H14N3O2 +·C7H5O3 -), there are strong hydrogen bonds between cation and anion and the 4-nitro-phenyl substituent occupies an equatorial position in the piperazinium ring. The cation and anion are linked together by supra-molecular inter-actions [graph-set notation of hydrogen bonding (6) propagating in the a-axis direction]. Additionally, there is π-π stacking involving the salicylate anion and the piperazinium cation in adjacent asymmetric units as well as a C-Hâ¯π inter-action between a hydrogen atom on the piperazine ring and the phenyl ring within the salicyclate anion. In bis-[4-(4-nitro-phen-yl)piperazin-1-ium] bis-(4-fluoro-benzoate) trihydrate (2C10H14N3O2 +·2C7H4FO2 -·3H2O), there are two cations, two anions, and three water mol-ecules of solvation in the asymmetric unit, all linked by hydrogen bonds [graph-set notation of hydrogen bonding R 2 2(20) between adjacent cations and R 3 3(9) between a cation and its adjacent anion]. In the anion, the 4-nitro-phenyl ring occupies an axial substitution position in the piperazinium ring, which is relatively rare. Within the asymmetric unit, the phenyl groups in the cations show an offset π-π inter-action. Additionally, there is a C-Hâ¯π inter-action between a hydrogen atom on the phenyl ring within a cation and the phenyl ring within an anion. In 4-(4-nitro-phen-yl)piperazin-1-ium 3,5-di-nitro-benzoate (C10H14N3O2 +·C7H4N2O6 -), there is a strong N-Hâ¯O hydrogen bond linking the cation and anion and the 4-nitro-phenyl ring occupies an axial substitution position in the piperazinium ring, as seen in the previous structure. In the crystal, the cation and the anion form a complex three-dimensional hydrogen-bonded array involving R 2 2(8), R 4 4(12) and R 4 4(20) rings propogating in the a-axis direction. The nitro-phenyl group is disordered with occupancies of 0.806â (10) and 0.194â (10).
ABSTRACT
In the title compound, C18H16N2O2, the phenyl and pyrazole rings subtend a dihedral angle of 22.68â (8)°. The packing of the title compound features aromatic π-π stacking and weak C-Hâ¯π inter-actions.
ABSTRACT
In the title compound, C28H22FN3OS, four rings are almost coplanar, with the fluorophenyl ring substantially twisted. In the extended structure, aromatic π-π stacking inter-actions between the pyrazole ring and the tolyl ring link the mol-ecules into centrosymmetric dimers.
ABSTRACT
The structure of the title compound, C18H13NO4, shows that the whole mol-ecule is almost planar but with a dihedral angle between the two phenyl rings of 19.22â (5)°. The mol-ecules are linked by C-Hâ¯O inter-actions, forming sheets in the (21) plane.
