Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Heptyl-1,3,6,8-tetraaza-tricyclo-[4.3.1.1]undecan-1-ium iodide.

ABSTRACT: The title compound C(14)H(29)N(4) (+)·I(-) salt, was obtained by the reaction of cage adamanzane-type aminal 1,3,6,8-tetra-aza-tricyclo-[4.3.1.1(3,8)]undecane with heptyl iodide. In the cation, the bond lengths and angles are within normal ranges, except for one N-C(ring) bond distance of 1.542?(3)?Å, which is unexpectedly long compared with related compounds. In the crystal, ions are linked through C-H?I hydrogen bonds. The crystal studied was a non-merohedral twin with a minor twin domain of 6.56?(5)%.

SUBMITTER: Rivera A

PROVIDER: S-EPMC3201392 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Heptyl-1,3,6,8-tetraaza-tricyclo-[4.3.1.1]undecan-1-ium iodide.

Rivera Augusto A Sadat-Bernal John J Ríos-Motta Jaime J Fejfarová Karla K Dušek Michal M

Acta crystallographica. Section E, Structure reports online 20110914 Pt 10

The title compound C(14)H(29)N(4) (+)·I(-) salt, was obtained by the reaction of cage adamanzane-type aminal 1,3,6,8-tetra-aza-tricyclo-[4.3.1.1(3,8)]undecane with heptyl iodide. In the cation, the bond lengths and angles are within normal ranges, except for one N-C(ring) bond distance of 1.542 (3) Å, which is unexpectedly long compared with related compounds. In the crystal, ions are linked through C-H⋯I hydrogen bonds. The crystal studied was a non-merohedral twin with a minor twin domain of 6 ...[more]

PMID: 22064969

Similar Datasets

1-Hexyl-1,3,6,8-tetra-aza-tricyclo-[4.3.1.1]undecan-1-ium iodide.

Project description:In the title compound, C(13)H(27)N(4) (+)·I(-), the ethyl-ene bridge is distorted from the ideal D(2d) symmetry wherein an N-C-C-N planar bridge, around whose C-C bond the C-N and C-H bonds are exactly eclipsed, is disordered over two sites with equal occupancies. In both disorder components, the hexyl chain adopts an ideal all-trans conformation. In the crystal, adjacent ions are connected by C-H⋯I hydrogen bonds, forming ionic pairs that are further linked into chains along [101] via a second C-H⋯I inter-action.

| S-EPMC3254358 | biostudies-literature

7-Amino-heptyl-aza-nium iodide.

Project description:The absolute structure of the title compound, [H(3)N-(CH(2))(7)-NH(2)]I, has been determined from the diffraction experiment, the Flack parameter refining to -0.02?(2). In the crystal, adjacent symmetry-related cations are connected by head-to-tail R'H(2)N(+)-H?NH(2)R hydrogen bonds, forming chains along [010]. The remaining four H atoms attached to the amino and the aza-nium group form weak hydrogen bonds to neighbouring iodide anions, producing a three-dimensional hydrogen-bonded network. The amino group and the aliphatic chain of the 7-amino-heptyl-aza-nium cation show an exact all-trans conformation, within experimental uncertainties. The aza-nium group, to fulfill the needs of hydrogen bonding, is twisted out of the plane defined by the C atoms of the aliphatic chain, the C-C-C-N torsion angle being -65.4?(4)°.

| S-EPMC3201232 | biostudies-literature

5-Bromo-spiro-[1,2-dioxane-4,4'-tricyclo-[4.3.1.1]undeca-ne]-3'-ol.

Project description:The title compound, C(14)H(21)BrO(3), comprises a seven- (C(7)) and three six-membered (1 × O(2)C(4) and 2 × C(6)) rings, and each adopts a conformation based on a chair. Stability to the mol-ecular structure is afforded by an intra-molecular O-H?Br hydrogen bond. In the crystal structure, mol-ecules are arranged into a helical supra-molecular chain along the b axis, linked by C-H?O inter-actions, where the O-atom acceptor is one of the dioxane O atoms. The crystal studied was found to be a racemic twin. The major component was present 94% of the time.

| S-EPMC2980170 | biostudies-literature

N,N',N''-Tricyclo-hexyl-guanidinium iodide.

Project description:In the title compound, C(19)H(36)N(3) (+)·I(-), the orientation of the cyclo-hexyl rings around the planar (sum of N-C-N angles = 360°) CN(3) (+) unit produces steric hindrance around the N-H groups. As a consequence of this particular orientation of the tricyclo-hexyl-guanidinium cation (hereafter denoted CHGH(+)), hydrogen bonding is restricted to classical N-H⋯I and non-clasical (cyclo-hex-yl)C-H⋯I hydrogen bonds. The propeller CHGH(+) cation and the oriented hydrogen-bonding interactions lead to a three-dimensional supra-molecular structure.

| S-EPMC3239094 | biostudies-literature

4-Thio-carbamoylpyridin-1-ium iodide.

Project description:The title salt, C6H7N2S(+)·I(-), crystallizes with two independent cations and two anions in the asymmetric unit. In one of the cations, the dihedral angle between the pyridinium ring and the thioamide group is 28.9 (2)°; in the other it is 33.5 (2)°. In the crystal, N-H⋯S and C-H⋯S hydrogen bonds link the independent cations into pairs. These pairs form a three-dimensional network through additional N-H⋯I and C-H⋯I hydrogen bonds to the anions.

| S-EPMC3998408 | biostudies-literature

(1S,3R,8R)-9-(1-Amino-ethyl-idene)-2,2-dichloro-3,7,7-trimethyl-tricyclo-[6.4.0.0]undecan-10-one.

Project description:The title compound, C(16)H(23)Cl(2)NO, was synthesised from β-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzocyclo-heptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The mol-ecule contains a seven membered ring, which is fused to a five- and a three-membered ring. The five-membered ring has a twisted conformation, whereas the seven-membered ring displays a chair conformation. The dihedral angle between the five- and seven-membered rings is 45.26 (9)°. The absolute structure was established unambiguously from anomalous dispersion effects. In the crystal, mol-ecules are linked into chains propagating along the b axis by inter-molecular N-H⋯O hydrogen bonds; an intramolecular N-H⋯O link also occurs.

| S-EPMC3052109 | biostudies-literature

3-Amino-1-methyl-pyrazin-1-ium iodide.

Project description:In the cation of the title compound, C(5)H(8)N(3) (+)·I(-), the C-N(H(2)) bond distance [1.338?(8)?Å] is at the lower end of the range for aryl amines. In the crystal structure, cations and anions are linked via N-H?I hydrogen bonds, forming centrosymmetric four-component clusters.

| S-EPMC2980151 | biostudies-literature

2,3,5-Triphenyl-2H-tetra-zol-3-ium iodide.

Project description:The asymmetric unit of the title mol-ecular salt, C(19)H(15)N(4) (+)·I(-), contains four 2,3,5-triphenyl-2H-tetra-zol-3-ium cations and five iodide anions, with two of the latter lying on crystallographic inversion centres. In each cation, the tetra-zole ring is essentially planar (r.m.s. deviations = 0.004-0.007 Å). The dihedral angles between the tetra-zole ring and its three attached benzene rings in the four independent cations are: 12.9 (4), 67.0 (4), 48.1 (4); 20.8 (4), 51.1 (4), 62.3 (4); 11.4 (4), 52.3 (4), 47.3 (4) and 6.0 (4), 85.7 (4), 43.5 (4)°. A C-H⋯I hydrogen bond and C-H⋯π inter-actions are observed in the crystal.

| S-EPMC3435649 | biostudies-literature

3-Allyl-1-methyl-1H-benzotriazol-3-ium iodide.

Project description:In the crystal structure of 1-methyl-3-allyl benzotriazolium iodide, C(10)H(12)N(3) (+)·I(-), centrosymmetric dimers of coplanar cations are π-stacked with an inter-planar distance of 3.453 (6) Å. The iodide anions are situated above and below the formally positive charged triazolium rings.

| S-EPMC3435747 | biostudies-literature

2-Methyl-sulfan-yl-1H-perimidin-3-ium iodide.

Project description:In the structure of the title salt C(12)H(11)N(2)S(+)·I(-), the methyl-sulfanyl group of the cation is nearly coplanar with the perimidine rings, as indicated by the C-S-C-N torsion angles of 2.9 (5) and -177.2 (3)°, respectively. The (S)C-N bond lengths in the heterocyclic ring are approximately equal [1.325 (5) and 1.326 (6) Å] suggesting a degree of delocalization. In the crystal, cations and anions are linked via two discrete N-H⋯I hydrogen bonds, forming chains along the b axis.

| S-EPMC3435637 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data