No abstract

The asymmetric unit of the title salt, C3H6N3 +·C2F3O2 −, contains two independent 3-amino­pyrazolium cations and two independent tri­fluoro­acetate anions. The F atoms of both anions were refined as disordered over two sets of sites, with common occupancy ratios of 0.639 (12):0.361 (12). In the crystal, the cations and anions are linked via N—H⋯O hydrogen bonds, forming chains along [100] and [010].

In the title salt, C23H26F3N2OS+·C4H5O6 − [systematic name: 1-(2-hy­droxy­eth­yl)-4-[3-(2-(tri­fluoro­meth­yl)thioxanthen-9-yl­idene)prop­yl]piperazin-1-ium 3-carb­oxy-2,3-di­hydroxy­pro­pion­ate], the monoprotonated piperazine ring in the cation adopts a chair conformation, while the thio­pyran ring of the thioxanthene group has a boat conformation. The dihedral angle between the mean planes of the two outer aromatic rings of the thioxanthene groups is 31.6 (2)°. In the crystal, the cations and anions are linked via O—H⋯O, N—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, forming chains propagating along [100]. In addition, R 2 2(7), R 2 2(11), R 2 2(10) and R 2 2(12) graph-set ring motifs involving the anions, and R 2 2(9) graph-set ring motifs involving both the cations and anions are observed. The three F atoms of the tri­fluoro­methyl group are disordered over two sets of sites and the individual atoms were refined with occupancy ratios of 0.54 (6):0.46 (6), 0.72 (2):0.28 (2) and 0.67 (3):0.33 (3).

In the cation of the title salt, C8H13N4 +·C4H3O4 −, the piperazinium ring adopts a slightly distorteded chair conformation. In the crystal, a single strong O—H⋯O inter­molecular hydrogen bond links the anions, forming chains along the c-axis direction. The chains of anions are linked by the cations, via N—H⋯O hydrogen bonds, forming sheets parallel to (100). These layers are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional structure. In addition, there are weak π–π inter­actions [centroid–centroid distance = 3.820 (9) Å] present involving inversion-related pyrimidine rings.

The hydrated title compound [systematic name: N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate], C20H21FN6O5·H2O, is recognised as the first HIV integrase inhibitor. In the molecule, the dihedral angles between the mean planes of the pyrimidine ring and the phenyl and oxadiazole rings are 72.0 (1) and 61.8 (3)°, respectively. The mean plane of the oxadiazole ring is twisted by 15.6 (3)° from that of the benzene ring, while the mean plane of amide group bound to the oxadiaole ring is twisted by 18.8 (3)° from its mean plane. Intramolecular O—H...O and C—H...N hydrogen bonds are observed in the molecule. The crystal packing features O—H...O hydrogen bonds, which include bifurcated O—H...(O,O) hydrogen bonds from one H atom of the water molecule. In addition, N—H...O hydrogen bonds are observed involving the two amide groups. These interactions link the molecules into chains along [010]

The title compound, C15H12N4O4·2H2O, crystallizes with two independent water mol­ecules in the asymmetric unit. The dihedral angles between the mean planes of the benzene and pyrimidine rings and that of the pyrimidin-4-one ring are 85.1 (9) and 82.1 (1)°, respectively. The mean plane of the pyrimidine ring is twisted by 12.8 (8)° from that of the pyrimidin-4-one ring. The dihedral angles between the benzene ring and the mean planes of the pyrimidine and pyrimidin-4-one rings are 85.1 (9) and 82.1 (1)°, respectively.In the crystal, N–H⋯O, O—H⋯N and O—H⋯O hydrogen bonds involving both water mol­ecules are present; these link the mol­ecules into a two-dimensional network parallel to (010). In addition, weak C—H⋯π and π–π [centroid–centroid distance = 3.6183 (8) Å] inter­actions occur.

Key indicators: single-crystal X-ray study; T = 173 K; mean (C-C) = 0.003 Å; disorder in solvent or counterion; R factor = 0.049; wR factor = 0.138; data-toparameter ratio = 14.3.In the cation of the title solvated molecular salt, C 12 H 14 -ClN 4 + ÁC 14 H 8 F 3 O 2 S À ÁC 2 H 6 OS [systematic name of the cation: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium], the dihedral angle between the planes of the pyrimidinium and 4-chlorophenyl rings is 77.2 (5) . In the anion, the planes of the benzene rings are twisted with respect to each other by 71.5 (5) . Disorder was modelled for the dimethyl sulfoxide solvent molecule over two set of sites in a 0.7487 (13): 0.2513 (13) ratio. In the crystal, the cations are linked by inversion-generated pairs of N-HÁ Á ÁN hydrogen bonds, with an R 2 2 (8) graph-set motif. The cation donates two N-HÁ Á ÁO hydrogen bonds to the anion, also generating an R 2 2 (8) loop. These interactions, along with cation-solvent N-HÁ Á ÁO hydrogen bonds, and cation-anion C-HÁ Á ÁF, solvent-anion C-HÁ Á ÁO and C-HÁ Á ÁF interactions, result in a threedimensional network. Related literature

In the title compound, C14H9F3O2S, the dihedral angle between the mean planes of the benzene rings is 88.7 (2)°. The carb­oxy­lic acid group is twisted by 13.6 (7)° from the mean plane of its attached aromatic ring. One of the F atoms of the tri­fluoro­methyl group is disordered over two sites in a 0.61 (7):0.39 (7) ratio. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R 2 2(8) loops. Weak C—H⋯F inter­actions are also observed.