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4-(Furan-2-carbon-yl)piperazin-1-ium 3,5-di-nitro-benzoate.

ABSTRACT: In the cation of the title salt, C9H13N2O2 (+)·C7H3N2O6 (-), the piperazine ring adopts a slightly distorted chair conformation. Twofold rotational disorder is exhibited by the furan ring in a 0.430?(4):0.570?(4) ratio. In the crystal, N-H?O hydrogen bonds link the ions into chains along [010]. Additional weak C-H?O inter-actions are observed, leading to a supra-molecular layer parallel to (011).

SUBMITTER: Kavitha CN

PROVIDER: S-EPMC4051063 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

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4-(Furan-2-carbon-yl)piperazin-1-ium 3,5-di-nitro-benzoate.

Kavitha Channappa N CN Kaur Manpreet M Jasinski Jerry P JP Butcher Ray J RJ Yathirajan H S HS

Acta crystallographica. Section E, Structure reports online 20140524 Pt 6

In the cation of the title salt, C9H13N2O2 (+)·C7H3N2O6 (-), the piperazine ring adopts a slightly distorted chair conformation. Twofold rotational disorder is exhibited by the furan ring in a 0.430 (4):0.570 (4) ratio. In the crystal, N-H⋯O hydrogen bonds link the ions into chains along [010]. Additional weak C-H⋯O inter-actions are observed, leading to a supra-molecular layer parallel to (011). ...[more]

PMID: 24940274

Similar Datasets

Crystal structure studies of 4-ethyl-piperazin-1-ium 3,5-di-nitro-benzoate, 4-methyl-piperazin-1-ium 3,5-di-nitro-benzoate and 4-methyl-piperazin-1-ium 4-iodo-benzoate.

Project description:As part of our ongoing investigation on the chemical and biological properties of piperazinium salts, we synthesized three novel compounds: 1-ethyl-piperazinium 3,5-di-nitro-benzoate (I), 1-methyl-piperazinium 3,5-di-nitro-benzoate (II) and 1-methyl-piperazinium 4-iodo-benzoate (III). The crystal structures of these compounds are built up of organic layers formed by the strong connection between the mol-ecules by hydrogen bonds of type N-H⋯O. These layers are linked through N-H⋯O hydrogen bonds and C-H⋯O inter-actions or C-I⋯N halogen bonding, leading to the formation of a three-dimensional network.

| S-EPMC8587970 | biostudies-literature

Syntheses and crystal structures of 4-(4-nitro-phen-yl)piperazin-1-ium benzoate monohydrate and 4-(4-nitro-phen-yl)piperazin-1-ium 2-carb-oxy-4,6-di-nitro-phenolate.

Project description:Crystal structures are reported for two mol-ecular salts containing the 4-(4-nitro-phen-yl)piperazin-1-ium cation. Co-crystallization from methanol/ethyl acetate solution of N-(4-nitro-phen-yl)piperazine with benzoic acid gives the benzoate salt, which crystallizes as a monohydrate, C10H14N3O2·C7H5O2·H2O, (I), and similar co-crystallization with 3,5-di-nitro-salicylic acid yields the 2-carb-oxy-4,6-di-nitro-phenolate salt, C10H14N3O2·C7H3N2O7, (II). In the structure of (I), a combination of O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds links the components into sheets, while in the structure of (II), the supra-molecular assembly, generated by hydrogen bonds of the same types as in (I), is three dimensional. Comparisons are made with the structures of some related compounds.

| S-EPMC9361384 | biostudies-literature

4-[2-(Pyridin-1-ium-4-yl)eth-yl]pyridin-1-ium bis-(2,6-di-nitro-benzoate).

Project description:The asymmetric unit of the title salt, C12H14N2 (2+)·2C7H3N2O6 (-), comprises half a 4-[2-(pyridin-1-ium-4-yl)eth-yl]pyridin-1-ium dication, being disposed about a centre of inversion, and a 2,6-di-nitro-benzoate anion, in a general position. In the anion, the carboxyl-ate group is inclined to the benzene ring [dihedral angle = 85.45?(9)°], whereas near-coplanar and twisted arrangements are found for the nitro groups [O-N-C-C torsion angles = 179.80?(14) and 20.2?(2)°]. In the crystal, three-component aggregates sustained by charge-assisted N(+)-H?O(-) hydrogen bonds are found and these are consolidated into a three-dimensional architecture by C-H?O and ?-? [inter-centroid distances = 3.6796?(14) and 3.7064?(14)?Å] inter-actions.

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Crystal structure of ebastinium 3,5-di-nitro-benzoate.

Project description:Ebastine, 4-(benzhydr-yloxy)-1-[4-(4-tert-butyl-phen-yl)-4-oxobut-yl]piperidine, reacts with 3,5-di-nitro-benzoic acid in methanol solution to give the title 1:1 salt, ebastinium 3,5-di-nitro-benzoate, C32H40NO2+·C7H3N2O6-. In the cation, the disubstituted aryl ring exhibits orientational disorder over two sets of atomic sites having occupancies 0.706 (4) and 0.294 (6), with a dihedral angle of 41.2 (5)° between the two orientations: the bulky Ph2CH-O- substituent occupies an axial site on the piperidine ring. The two ions in the selected asymmetric unit are linked by a nearly linear N-H⋯O hydrogen bond and this, in combination with two C-H⋯O hydrogen bonds, links the ions into complex sheets.

| S-EPMC5730306 | biostudies-literature

4-(2,3-Di-chloro-phen-yl)piperazin-1-ium picrate.

Project description:The title compound, C6H2N3O7 -·C10H13Cl2N2 +, crystallizes with one 1-(2,3-di-chloro-phen-yl)piperazine (DP) cation and one picrate (PA) anion in the asymmetric unit. In the crystal structure, the DP cation and PA anion are inter-connected via several N-H⋯O and C-H⋯O hydrogen bonds. The DP cation and PA anion are further connected through C-Cl⋯π [3.8201 (4), 3.7785 (4) Å] and N-O⋯π [3.7814 (4) Å] inter-actions. The DP cations are further inter-connected via a weak inter-molecular Cl⋯Cl [3.2613 (4) Å] halogen-halogen inter-action. The combination of these supra-molecular inter-actions leads to a herringbone like supra-molecular architecture.

| S-EPMC9462331 | biostudies-literature

The co-crystal N,N'-bis-[(pyridin-1-ium-2-yl)meth-yl]ethane-dithio-amide bis-(2,6-di-nitro-benzoate)-2,6-di-nitro-benzoic acid (1/4).

Project description:The asymmetric unit of title co-crystal, C14H16N4S2 (2+)·2C7H3N2O6 (-)·4C7H4N2O6, comprises a centrosymmetric dipyridinium dication, a 2,6-di-nitro-benzoate anion and two independent 2,6-di-nitro-benzoic acid mol-ecules. The pyridin-ium rings are each approximately perpendicular to the central di-thio-amide unit [dihedral angle = 80.67?(12)°]. The carboxyl-ate/carb-oxy-lic acid groups are approximately perpendicular to the benzene ring to which they are attached [dihedral angles = 78.85?(16), 81.46?(19) and 71.28?(15)°]. By contrast, the major twist exhibited by a nitro group is manifested in a dihedral angle of 32.66?(17)°. The most prominent feature of the crystal packing is linear supra-molecular chains along [1-10], featuring O-H?O(carboxyl-ate) and pyridinium-N-H?O hydrogen bonds. These are consolidated into a three-dimensional architecture by thio-amide-nitro N-H?O, C-H?O and ?-? [inter-centroid distance = 3.524?(2)?Å] inter-actions. One of the nitro O atoms was refined over two sites; the major site was 0.65?(7) occupied.

| S-EPMC3790379 | biostudies-literature

Syntheses and crystal structures of 4-(4-meth-oxy-phen-yl)piperazin-1-ium 4-methyl-benzoate monohydrate and bis-[4-(4-meth-oxy-phen-yl)piperazin-1-ium] benzene-1,2-di-carboxyl-ate.

Project description:Co-crystallization of N-(4-meth-oxy-phen-yl)piperazine with 4-methyl-benzoic acid and with benzene-1,2-di-carb-oxy-lic acid yields the salts 4-(4-meth-oxy-phen-yl)piperazin-1-ium 4-methyl-benzoate monohydrate, C11H17N2O+·C8H7O2 -·H2O (I), and bis-[4-(4-meth-oxy-phen-yl)piperazin-1-ium] benzene-1,2-di-carboxyl-ate, 2C11H17N2O+·C8H4O4 2- (II). These salts both crystallize with Z' = 2, in space groups P and Pna21, respectively. In compound (I), a combination of four O-H⋯O, four N-H⋯O, one C-H⋯O and one C-H⋯π(arene) hydrogen bonds link the six independent components into complex sheets, within which the two piperazine rings, the two anions, and the two water mol-ecules are related by an approximate, non-crystallographic translation along the b-axis direction. In compound (II), sheets containing R 4 4(18) and R 10 12(38) rings are formed by the combined action of eight independent N-H⋯O hydrogen bonds. Comparisons are made with the structures of some related compounds.

| S-EPMC9443794 | biostudies-literature

2-({[(Pyridin-1-ium-2-ylmeth-yl)carbamo-yl]form-amido}-meth-yl)pyridin-1-ium bis-(3,5-di-carb-oxy-benzoate): crystal structure and Hirshfeld surface analysis.

Project description:The asymmetric unit of the title salt, C14H16N4O2 (2+)·2C9H5O6 (-), comprises half a dication, being located about a centre of inversion, and one anion, in a general position. The central C4N2O2 group of atoms in the dication are almost planar (r.m.s. deviation = 0.009 Å), and the carbonyl groups lie in an anti disposition to enable the formation of intra-molecular amide-N-H⋯O(carbon-yl) hydrogen bonds. To a first approximation, the pyridinium and amide N atoms lie to the same side of the mol-ecule [Npy-C-C-Namide torsion angle = 34.8 (2)°], and the anti pyridinium rings are approximately perpendicular to the central part of the mol-ecule [dihedral angle = 68.21 (8)°]. In the anion, one carboxyl-ate group is almost coplanar with the ring to which it is connected [Cben-Cben-Cq-O torsion angle = 2.0 (3)°], whereas the other carboxyl-ate and carb-oxy-lic acid groups are twisted out of the plane [torsion angles = 16.4 (3) and 15.3 (3)°, respectively]. In the crystal, anions assemble into layers parallel to (10-4) via hy-droxy-O-H⋯O(carbon-yl) and charge-assisted hy-droxy-O-H⋯O(carboxyl-ate) hydrogen bonds. The dications are linked into supra-molecular tapes by amide-N-H⋯O(amide) hydrogen bonds, and thread through the voids in the anionic layers, being connected by charge-assisted pyridinium-N-O(carboxyl-ate) hydrogen bonds, so that a three-dimensional architecture ensues. An analysis of the Hirshfeld surface points to the importance of O-H⋯O hydrogen bonding in the crystal structure.

| S-EPMC4770948 | biostudies-literature

Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.

Project description:The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C-N-C-O torsion angle of -170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains. The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

| S-EPMC4518992 | biostudies-literature

Syntheses, crystal structures and Hirshfeld surface analysis of 4-(4-nitro-phen-yl)piperazin-1-ium tri-fluoro-acetate and 4-(4-nitro-phen-yl)piperazin-1-ium tri-chloro-acetate.

Project description:The synthesis and crystal structures of the mol-ecular salts of 4-(4-nitro-phen-yl)piperazine with tri-fluoro-acetate, namely, 4-(4-nitro-phen-yl)piperazin-1-ium tri-fluoro-acetate, C10H14N3O2 +·C2F3O2 - (I), and with tri-chloro-acetate, namely, 4-(4-nitro-phen-yl)piperazin-1-ium tri-chloro-acetate, C10H14N3O2 +·C2Cl3O2 -, (II), are reported and compared. A partial positional disorder of the anions was found. In both structures, the piperazine rings adopt a chair conformation, whereas the positions of the nitro-phenyl group on the piperazine ring differ from bis-ectional in (I) to equatorial in (II). In both structures, the supra-molecular assemblies are mono-periodic on the basis of the chain-of-rings motifs supported by aromatic π-π inter-actions. Hirshfeld surface analysis was used to explore the inter-molecular close contacts in both crystals. The most dominant contacts of the Hirshfeld surface of the cation-anion pairs of the asymmetric units are O⋯H/H⋯O, and those with a contribution of halogen atoms: F⋯H/H⋯F in (I) and Cl⋯H/H⋯Cl in (II), respectively.

| S-EPMC9815140 | biostudies-literature

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