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The title salt, 2C19H23FN3O3+·C2O42− {systematic name: bis-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-1-ethylpiperazin-1-ium] oxalate}, crystallizes with two independent monocations (A and B) and an oxalate dianion (C) in the asymmetric unit. The piperazinium ring in both the cations adopts a slightly disordered chair conformation. The dihedral angles between the mean planes of the cyclopropyl ring and the 10-membered quinoline ring are 50.6 (5)° (A) and 62.2 (5)° (B). In each of the cations, a single O—HO intramolecular hydrogen bond is observed. In the crystal, the oxalate anions interact with the cations through N—HO hydrogen bonds and weak C—HO interactions, forming R22(8) graph-set ring motifs. Weak C—HF interactions along with further C—HO interactions are observed between the cations, forming zigzag chains along [001]. In addition, π–π stacking interactions are observed with centroid–centroid distances of 3.5089 (13), 3.5583 (13), 3.7900 (13) and 3.7991 (13) Å.
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The title salts, C8H13N4+·Cl−, (I), and C8H13N4+·NO3−, (II), contain linked pyridinium–piperazine heterocycles. In the crystal of (I), weak N—HCl interactions lead to zigzag chains along [100] while in the crystal of (II), bifurcated N—H(O,O) hydrogen bonds and weak C—HO interactions collectively link the components into infinite chains along [100].
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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—HO, N—HO, O—HN and C—HO hydrogen bonds, forming chains propagating along [100]. In addition, R22(7), R22(11), R22(10) and R22(12) graph-set ring motifs involving the anions, and R22(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).
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In the cation of the title salt, C3H6N3+·C4H5O4−, the protonated pyrazolium ring is planar (r.m.s. deviation = 0.012 Å). An intramolecular C—HO hydrogen bond occurs in the anion. In the crystal, N—HO hydrogen bonds and a weak C—HO interaction between the cations and anions form two sets of R22(8) graph-set ring motifs. Intermolecular O—HO hydrogen bonds between these lead to a criss-cross pattern along the b axis. In addition to the classical hydrogen bonds, a weak C—Hπ(pyrazolium) interaction is observed and contributes to crystal packing. All of these interactions link the molecules into a two-dimensional supramolecular framework parallel to (10-1).
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In the title salt, C6H12N3+·C7H3N2O7−, the imidazole ring is planar, with a maximum deviation of 0.0013 (14) Å for the N attached to the propanaminium group. In the anion, a single intramolecular O—HO hydrogen bond is observed. The mean planes of the nitro groups in the anion are twisted from the benzene ring mean plane making dihedral angles of 24.7 (9) and 3.9 (6)°. In the crystal, the ammonium H atoms form N—HN and N—HO hydrogen bonds, resulting in an infinite chain along [111]. In addition to the classical hydrogen bonds, weak C—HO and π–π [centroid–centroid distance = 3.7124 (9) Å] interactions are also observed, which lead to the formation a three-dimensional supramolecular structure that links the chains into layers along the bc plane.
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The title salt, C9H8FN2+·C2F3O2−, crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the crystal, each anion links to the two cations via N—HO hydrogen bonds, forming a U-shaped unit with an R44(14) ring motif. These U-shaped units stack along the a axis and are linked via C—HO and C—HF hydrogen bonds, forming slabs lying parallel to (100). Within the slabs there are π–π interactions between the pyrazolium rings [inter-centroid distance = 3.6326 (15) Å] and between the benzene rings [inter-centroid distance = 3.7244 (16) Å]. In the anions, the F atoms of the trifluoromethyl groups are disordered over two sets of sites, with refined occupancy ratios of 0.58 (3):0.42, 0.540 (14):0.46 (14), and 0.55 (2):0.45 (2) for anion C, and 0.73 (5):0.27 (5), 0.63 (5):0.37 (5), and 0.57 (8):0.43 (8) for anion D.
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In the title compound, C15H10Cl2N2O, the dihedral angle between the mean planes of the phenyl ring and the 10-membered quinazoline ring is 63.3 (4)°. In the crystal, pairs of weak C—HO interactions link the molecules into centrosymmetric dimers, forming R22(10) graph-set ring motifs. In addition, weak π–π stacking interactions [minimum centroid–centroid separation = 3.6810 (8) Å] are observed, which contribute to the formation of a supramolecular assembly in the packing array.
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{2-[(1H-Indol-3-ylmethylidene)amino]-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl}(phenyl)methanone
The title compound, C24H20N2OS, crystallizes with two independent molecules (A and B) in the asymmetric unit, in each of which the cyclohexene rings adopt half-chair conformations. The mean plane of the indole ring is twisted from those of the phenyl and thiophene rings by 69.0 (7) and 8.3 (5)°, respectively, in molecule A and by 65.4 (9) and 6.7 (5)°, respectively, in molecule B. The dihedral angles between the mean planes of the phenyl and thiophene rings are 63.0 (4) and 58.8 (9)° in molecules A and B, respectively. In the crystal, N—HO hydrogen bonds lead to the formation of an infinite chain along [101]. In addition, π–π stacking interactions are observed involving the thiophene and pyrrole rings of the two molecules, with a shortest intercentroid distance of 3.468 (2) Å.
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In the title compound, C23H20BrNO2S, disorder was modeled for the outer two C atoms of the cyclohexene ring over two sets of sites with an occupancy ratio of 0.580 (11):0.420 (11). Both rings have a half-chair conformation. The dihedral angles between the mean plane of the thiophene ring and the benzene and phenyl rings are 9.2 (2) and 66.1 (2)°, respectively. The benzene and phenyl rings are inclined to each other by 74.8 (8)°. In the crystal, molecules are linked by pairs of C—HO hydrogen bonds, forming inversion dimers.
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In the cation of the title solvated molecular salt, C12H14ClN4+·C14H8F3O2S−·C2H6OS [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—HN hydrogen bonds, with an R22(8) graph-set motif. The cation donates two N—HO hydrogen bonds to the anion, also generating an R22(8) loop. These interactions, along with cation–solvent N—HO hydrogen bonds, and cation–anion C—HF, solvent–anion C—HO and C—HF interactions, result in a three-dimensional network.
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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—HO intermolecular hydrogen bond links the anions, forming chains along the c-axis direction. The chains of anions are linked by the cations, via N—HO hydrogen bonds, forming sheets parallel to (100). These layers are linked by weak C—HO 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.
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The title co-crystal, 3-(4-fluorophenyl)-1H-pyrazole–5-(4-fluorophenyl)-1H-pyrazole (1/1), C9H7FN2, crystallizes with four independent molecules (A, B, C and D) in the asymmetric unit exhibiting two tautomeric forms (A and D; B and C) due to N—H proton exchange between the two N atoms of the pyrazole ring. The dihedral angles between the mean planes of the pyrazole and benzene rings are 15.6 (1), 19.8 (9), 14.0 (1) and 10.7 (7)° in molecules A, B, C and D, respectively. In the crystal, N—HN hydrogen bonds link the four molecules in the asymmetric unit into a ring with an R44(12) motif. Furthermore, weak C—HF interactions link the molecules into a three-dimensional network.
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In the title compound, C22H19NO2S, the cyclohexene ring adopts a half-chair conformation. The dihedral angles between the plane of the thiophene ring and those of its amide- and carbonyl-bonded benzene rings are 7.1 (1) and 59.0 (2)°, respectively. An intramolecular N—HO hydrogen bond generates an S(6) ring. In the crystal, very weak aromatic π–π stacking interactions [centroid–centroid separation = 3.9009 (10) Å] are observed.
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The title compound, C12H18N4O2, crystallizes in the zwitterionic form with protonation at the N atom of the piperazine ring bearing the carboxylate group. The piperazine ring adopts a slightly distorted chair conformation. In the crystal, N—HO hydrogen bonds are observed, forming chains along [010]. The packing is consolidated by C—HO interactions, which generate a three-dimensional network.