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

ABSTRACT: 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.

SUBMITTER: Arman HD

PROVIDER: S-EPMC3884282 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

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

Arman Hadi D HD Miller Tyler T Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20131002 Pt 11

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-com ...[more]

PMID: 24454058

Similar Datasets

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

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.

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

Project description: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).

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2-[2-(1H-Imidazol-3-ium-5-yl)eth-yl]-3-(pyridin-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium bis-(perchlorate).

Project description:In the title mol-ecular salt, C(17)H(17)N(5) (+)·2ClO(4) (-), the dihedral angles between the fused-ring system and the pendant five- and six-membered heterocyclic rings are 6.4?(2) and 41.29?(19)°, respectively. The O atoms of both perchlorate anions are disordered over two sets of sites with occupancy ratios of 0.614?(8):0.386?(8) and 0.591?(7):0.409?(7). An intra-molecular C-H?N contact occurs in the cation. In the crystal, the components are linked by N-H?O and C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid separation = 3.642?(3)?Å].

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Isotypic crystal structures of 2,6-di-bromo-N,N-bis-(4-nitro-phen-yl)aniline and 2,6-di-chloro-N,N-bis-(4-nitro-phen-yl)aniline.

Project description:In the mol-ecules of the two isotypic title compounds, C18H11Br2N3O4 (I) and C18H11Cl2N3O4 (II), the tri-phenyl-amine N atoms show no sign of pyramidalization, with marginal displacements of the N atoms from the mean plane of the three connecting C atoms: 0.0058?(13)?Å for the Br compound (I) and 0.0074?(9)?Å for the Cl compound (II). In the crystals, mol-ecules are linked through C-H?O hydrogen bonds between phenyl rings and nitro groups and by X?O (X = Br, Cl) inter-actions, that are shorter than the sum of the van der Waals radii, leading to a three-dimensional network.

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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.

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3,3'-(p-Phenyl-enedimethyl-ene)di-1H-imidazol-1-ium bis-(4-nitro-benzoate)-4-nitro-benzoic acid (1/2).

Project description:The asymmetric unit of the title compound, C(14)H(16)N(4) (2+)·2C(7)H(4)NO(4) (-)·2C(7)H(5)NO(4), comprises one-half of the 3,3'-(p-phenyl-enedimethyl-ene)di-1H-imidazol-1-ium dication, which lies on an inversion centre, one 4-nitro-benzoate anion and one 4-nitro-benzoic acid mol-ecule. In the crystal, the components are linked into a two-dimensional network parallel to (110) by O-H?O, N-H?O and C-H?O hydrogen bonds.

| S-EPMC2979657 | biostudies-literature

[2,6-Bis(biphenyl-4-yl)-4-hy-droxy-4-(pyridin-2-yl)cyclo-hexane-1,3-di-yl]bis-[(pyridin-2-yl)methanone]-butan-2-one (1/1).

Project description:In the title solvate, C(47)H(37)N(3)O(3)·C(4)H(8)O, the cyclo-hexane ring adopts a chair conformation and the plane through its near coplanar atoms forms dihedral angles of 82.58?(7), 89.27?(7), 60.30?(8), 54.54?(7) and 72.03?(7)°, respectively, with the three pyridine rings and the two attached benzene rings. The rings of the biphenyl units are twisted from each other, making dihedral angles of 35.27?(7) and 45.41?(7)°. All the rings are in equatorial orientations in the cyclo-hexane ring, except for the C=O-bonded pyridine ring in position 1, which is axial. Intra-molecular O-H?N and C-H?O hydrogen bonds form one S(5) and three S(6) ring motifs. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds into a chain along the c axis. The crystal structure also features weak C-H?? inter-actions and aromatic ?-? stacking [centroid-centroid distances = 3.5856?(10) and 3.7090?(9)?Å].

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Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.

Project description:The asymmetric unit of the title salt, 2C17H21N2O2S(+)·C14H14O7P2 (2-), contains half of a centrosymmetric bis-(4-meth-oxy-phen-yl)di-phospho-nate anion and one 2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyri-din-5-ium cation. In the anion, the O atoms of the di-phospho-nate group are disordered over two positions with equal occupancies. In the cation, the ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753?(5):0.247?(5), and the tetra-hydro-pyridinium ring adopts a distorted half-chair conformation. In the crystal, the ions are linked by C-H?O, N-H?O and C-H?S hydrogen bonds into a three-dimensional network.

| S-EPMC3998403 | biostudies-literature

2-{[2,8-Bis(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 3-amino-5-nitro-benzoate sesquihydrate.

Project description:The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (-)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro-benzoate anion, and three fractionally occupied [i.e. 0.414?(3), 0.627?(6) and 0.459?(5)] disordered water mol-ecules of solvation. The cation has an L shape with a C-C-C-C torsion angle of -102.9?(3)° for the atoms linking the quinolinyl group to the rest of the cation. In the anion, the carboxyl-ate and nitro groups are essentially coplanar with the benzene ring [O-C-C-C torsion angle = 179.7?(2)° and O-N-C-C torsion angle = -3.9?(3)°]. In the crystal, extensive O-H?O, O-H?F and N-H?·O hydrogen bonding leads to the formation of a layer in the ab plane.

| S-EPMC3247418 | biostudies-literature

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