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Crystal structure of 1-hy-droxy-2,2,6,6-tetra-methyl-piperidin-1-ium tri-fluoro-methane-sulfonate.

ABSTRACT: In the cation of the title salt, C9H20NO(+)·CF3O3S(-), the six-membered heterocyclic ring displays a chair conformation. In the crystal, centrosymmetric pairs of cations and anions are linked by N-H?O and O-H?O hydrogen bonds to form rings with a R 4 (4)(14) graph-set motif.

SUBMITTER: Godemann C

PROVIDER: S-EPMC4719881 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

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Crystal structure of 1-hy-droxy-2,2,6,6-tetra-methyl-piperidin-1-ium tri-fluoro-methane-sulfonate.

Godemann Christian C Spannenberg Anke A Beweries Torsten T

Acta crystallographica. Section E, Crystallographic communications 20151107 Pt 12

In the cation of the title salt, C9H20NO(+)·CF3O3S(-), the six-membered heterocyclic ring displays a chair conformation. In the crystal, centrosymmetric pairs of cations and anions are linked by N-H⋯O and O-H⋯O hydrogen bonds to form rings with a R 4 (4)(14) graph-set motif. ...[more]

PMID: 26870528

Similar Datasets

4-Aza-niumyl-2,2,6,6-tetra-methyl-piperidin-1-ium dinitrate.

Project description:In the crystal structure of the title salt, C9H22N2 (2+)·2NO3 (-), the piperidine ring of the dication adopts a chair conformation and the orientation of the C-NH3 bond is equatorial. The ions are linked by normal and bifurcated N-H?O hydrogen bonds in R 2 (2)(6), two R 4 (2)(8) and R 3 (4)(14) graf-set motifs, generating a three-dimensional network.

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A kryptoracemic salt: 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium (+)-3,3,3-tri-fluoro-2-meth-oxy-2-phenyl-propanoate.

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2-{[2,8-Bis(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium tri-chloro-acetate: crystal structure and Hirshfeld surface analysis.

Project description:The asymmetric unit of the centrosymmetric title salt, C17H17F6N2O+·C2Cl3O2 -, comprises a single ion-pair. The hy-droxy-O and ammonium-N atoms lie to the same side of the cation, a disposition maintained by a charge-assisted ammonium-N-H?O(hy-droxy) hydrogen bond [the Oh-Cm-Cm-Na (h = hy-droxy, m = methine, a = ammonium) torsion angle is 58.90?(19)°]. The piperidin-1-ium group is approximately perpendicular to the quinolinyl residue [Cq-Cm-Cm-Na (q = quinolin-yl) is -178.90?(15)°] so that the cation, to a first approximation, has the shape of the letter L. The most prominent feature of the supra-molecular association in the crystal is the formation of chains along the a-axis direction, being stabilized by charge-assisted hydrogen-bonds. Thus, ammonium-N+-H?O-(carboxyl-ate) hydrogen bonds are formed whereby two ammonium cations bridge a pair of carboxyl-ate-O atoms, leading to eight-membered {?O?HNH}2 synthons. The resulting four-ion aggregates are linked into the supra-molecular chain via charge-assisted hydroxyl-O-H?O-(carboxyl-ate) hydrogen bonds. The connections between the chains, leading to a three-dimensional architecture, are of the type C-X??, for X = Cl and F. The analysis of the calculated Hirshfeld surface points to the importance of X?H contacts to the surface (X = F, 25.4% and X = Cl, 19.7%) along with a significant contribution from O?H hydrogen-bonds (10.2%). Conversely, H?H contacts, at 12.4%, make a relatively small contribution to the surface.

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Di-aqua-[5,10,15,20-tetra-kis-(4-chloro-phen-yl)porphyrinato-?(4) N]iron(III) tri-fluoro-methane-sulfonate-4-hy-droxy-3-meth-oxy-benzaldehyde-water (1/1/2).

Project description:In the title compound, [Fe(C44H24Cl4N4)(H2O)2](SO3CF3)·C8H8O3·2H2O, the Fe(III) cation is chelated by the four N atoms of the deprotonated tetra-kis-(4-chloro-tetra-phen-yl)porphyrin (TClPP) and further coordinated by two water mol-ecules in a distorted octa-hedral geometry. In the crystal, the cations, anions, 4-hy-droxy-3-meth-oxy-benzaldehyde and water mol-ecules of crystallization are linked by classical O-H?O hydrogen bonds and weak C-H?O and C-H?Cl hydrogen bonds into a three-dimensional supra-molecular architecture. The crystal packing is further stabilized by weak C-H?? inter-actions involving pyrrole and benzene rings. ?-? stacking between parallel benzene rings of adjacent 4-hy-droxy-3-meth-oxy-benzaldehyde mol-ecules is also observed, the centroid-centroid distance being 3.8003?(13)?Å. The three F atoms of the anion are disordered over two sets of sites, with a refined occupancy ratio 0.527?(12):0.473?(12). The O atom of one water mol-ecule of crystallization is also disordered over two positions in an occupancy ratio of 0.68?(5):0.32?(5).

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Crystal structure of 4-({5-[(E)-(3,5-di-fluoro-phen-yl)diazen-yl]-2-hy-droxy-benzyl-idene}amino)-2,2,6,6-tetra-methyl-piperidin-1-ox-yl.

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Crystal structure of (4-hy-droxy-piperidin-1-yl)[4-(tri-fluoro-meth-yl)phen-yl]methanone.

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4,4'-Oxybis(2,6-di-methyl-pyridinium) bis-(tri-fluoro-methane-sulfonate).

Project description:In the asymmetric unit of the title salt, C14H18N2O(2+)·2CF3O3S(-), the components are linked by two N-H?O and one C-H?O hydrogen bonds. The dipyridinium salt demonstrates a skew conformation based upon C-O-C-C torsion angles of 61.5?(3) and 15.1?(4)°. A C-O-C angle of 119.3?(2)° and C-O bond distances of 1.364?(3) and 1.389?(3)?Å are consistent with other dipyridyl ethers. The planes of the pyridyl rings exhibit a twist angle of 67.89?(8)°. One of the tri-fluoro-methane-sulfonate ions shows disorder of the F atoms [in a 0.52?(7):0.48?(7) occupancy ratio] and an O atom [0.64?(8):0.36?(8) occupancy ratio]. In the crystal, the components are linked by C-H?O inter-actions, which form chains along [101].

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(5-Fluoro-4'-methyl-biphenyl-3-yl)(2,4,6-tri-methyl-phen-yl)iodo-nium tri-fluoro-methane-sulfonate.

Project description:In the title mol-ecular salt, C22H21FI(+)·CF3SO3 (-), the dihedral angle between the rings of the biphenyl group is 65.6?(1)°. The ring of the mesitylene group is inclined to the fluoro-benzene ring at an angle of 86.1?(3)° and the C-I-C bond angle is 97.0?(2)°. In the crystal, extremely short I?O contacts of 2.862?(5) and 2.932?(5)?Å occur, due to the strong electrostatic inter-actions between the I atom and two adjacent tri-fluoro-methane-sulfonate counter-ions. There are also C-H?F and C-H?? inter-actions present: together with the I?O bonds, these result in a three-dimensional network.

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Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 2-hy-droxy-2-phenyl-acetate hemihydrate.

Project description:The asymmetric unit of the title salt, C17H17F6N2O+·C8H7O3-·0.5H2O, comprises a pair of pseudo-enanti-omeric (i.e. related by a non-crystallographic centre of symmetry) piperidin-1-ium cations, two carboxyl-ate anions and a water mol-ecule of crystallization. The cations have similar conformations approximating to a letter, L: one of them shows disorder of its -CF3 group over two sets of sites in a 0.775?(3):0.225?(3) ratio. Distinctive conformations are found for the anions, one with the carboxyl-ate group lying to one side of the plane through the phenyl ring and the other where the oxygen atoms lie to either side of the plane. In the latter, an intra-molecular hy-droxy-O-H?O(carboxyl-ate) charge-assisted hydrogen bond is found. The packing features extensive O-H?O,N hydrogen bonding, often charge-assisted; C-H?? inter-actions are also formed. The hydrogen bonding results in the formation of five distinctive supra-molecular synthons and assembles mol-ecules in the ac plane. The quinolinyl rings lie to either side of the layer and inter-digitate with layers on either side, are approximately parallel to the b axis and are connected by ?-? [inter-centroid separation = 3.6904?(18)?Å] as well as C-F??(quinolin-yl) inter-actions to consolidate the three-dimensional crystal. The dominance of the conventional hydrogen bonding in the mol-ecular packing is confirmed by an analysis of the Hirshfeld surface.

| S-EPMC5095847 | biostudies-other

Synthesis, FT-IR characterization and crystal structure of aqua-(5,10,15,20-tetra-phenyl-porphyrinato-κ(4) N)manganese(III) tri-fluoro-methane-sulfonate.

Project description:In the title salt, [Mn(C44H28N4)(H2O)](CF3SO3) or [Mn(III)(TPP)(H2O)](CF3SO3) (where TPP is the dianion of 5,10,15,20-tetra-phenyl-porphyrin), the Mn(III) cation is chelated by the four pyrrole N atoms of the porphyrinate anion and additionally coordinated by an aqua ligand in an apical site, completing the distorted square-pyramidal coordination environment. The average Mn-N(pyrrole) bond length is 1.998 (9) Å and the Mn-O(aqua) bond length is 2.1057 (15) Å. The central Mn(III) ion is displaced by 0.1575 (5) Å from the N4C20 mean plane of the porphyrinate anion towards the apical aqua ligand. The porphyrinate macrocycle exhibits a moderate ruffling and strong saddle deformations. In the crystal lattice, the [Mn(III)(TPP)(H2O)](+) cation and the tri-fluoro-methane-sulfonate counter-ions are arranged in alternating planes packed along [001]. The components are linked together through O-H⋯O hydrogen bonds and much weaker C-H⋯O and C-H⋯F inter-actions. The crystal packing is further stabilized by weak C-H⋯π inter-actions involving the pyrrole and phenyl rings of the porphyrin moieties.

| S-EPMC4908522 | biostudies-literature

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