Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(1,4,7,10-Tetra-oxacyclo-dodeca-ne)(trideuteroacetonitrile)lithium perchlorate.

ABSTRACT: In the title compound, [Li(C(8)H(16)O(4))(CD(3)CN)]ClO(4), the Li atom is penta-coordinate. The O atoms of the 12-crown-4 ether form the basal plane, whereas the N atom of the trideutero-aceto-nitrile occupies the apical position. The Li(+) atom is displaced by 0.794?(6)?Å toward the apical position from the plane formed by the O atoms because the Li(+) atom is too large to fit in the cavity of the 12-crown-4 ether, resulting in a distorted square-pyramidal geometry about the Li(+) atom.

SUBMITTER: Guzei IA

PROVIDER: S-EPMC2983791 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(1,4,7,10-Tetra-oxacyclo-dodeca-ne)(trideuteroacetonitrile)lithium perchlorate.

Guzei Ilia A IA Spencer Lara C LC Xiao Lingyun L Burnette Ronald R RR

Acta crystallographica. Section E, Structure reports online 20100324 Pt 4

In the title compound, [Li(C(8)H(16)O(4))(CD(3)CN)]ClO(4), the Li atom is penta-coordinate. The O atoms of the 12-crown-4 ether form the basal plane, whereas the N atom of the trideutero-aceto-nitrile occupies the apical position. The Li(+) atom is displaced by 0.794 (6) Å toward the apical position from the plane formed by the O atoms because the Li(+) atom is too large to fit in the cavity of the 12-crown-4 ether, resulting in a distorted square-pyramidal geometry about the Li(+) atom. ...[more]

PMID: 21580532

Similar Datasets

(μ-1,4,7,10-Tetra-oxacyclo-dodeca-ne)bis-[(1,4,7,10-tetra-oxacyclo-dodeca-ne)lithium] bis-(perchlorate).

Project description:12-Crown-4 ether (12C4) and LiClO(4) combine to form the ionic title compound, [Li(2)(C(8)H(16)O(4))(3)](ClO(4))(2), which is com-posed of discrete Li/12C4 cations and perchlorate anions. In the [Li(2)(12C4)(3)](2+) cation there are two peripheral 12C4 ligands, which each form four Li-O bonds with only one Li(+) atom. Additionally there is a central 12C4 in which diagonal O atoms form one Li-O bond each with both Li(+) atoms. Therefore each Li(+) atom is penta-coordinated in a distorted square-pyramidal geometry, forming four longer bonds to the O atoms on the peripheral 12C4 and one shorter bond to an O atom of the central 12C4. The cation occupies a crystallographic inversion centre located at the center of the ring of the central 12C4 ligand. The Li(+) atom lies above the cavity of the peripheral 12C4 by 0.815 (2) Å because it is too large to fit in the cavity.

| S-EPMC2983931 | biostudies-literature

Redetermination of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodeca-ne.

Project description:The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 1136-1141]. The complete mol-ecule is generated by -42m symmetry, with one quarter of a mol-ecule [one N atom (site symmetry m), two C atoms (one with site symmetry m and the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional inter-actions beyond van der Waals contacts are apparent in the crystal structure.

| S-EPMC3998434 | biostudies-literature

4,10-Diformyl-2,6,8,12-tetra-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0.0]dodeca-ne.

Project description:The title compound TNDFIW, C(8)H(8)N(10)O(10), is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C-C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O⋯O = 2.827 (5), 2.853 (4) and 2.891 (5) Å; O⋯N = 2.746 (2) and 2.895 (2) Å] The calculated density of TNDFIW is 1.891 Mg m(-3).

| S-EPMC2979879 | biostudies-literature

(1S,3R,8S,9R,10S)-2,2-Dichloro-3,7,7,10-tetra-methyl-9,10-ep-oxy-tricyclo-[6.4.0.0]dodeca-ne.

Project description:The title compound, C(16)H(24)Cl(2)O, was synthesized from ?-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 forms an extended sheet of two fused rings which exhibit different conformations. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation; the dihedral angle between the two rings is 38.2?(1)°.

| S-EPMC3011603 | biostudies-literature

(1S,3S,8R,9S,10R)-9,10-Ep-oxy-3,7,7,10-tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodeca-ne.

Project description:The title compound, C16H26O, was synthesized by treating (1S,3S,8R)-3,7,7,10-tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodec-9-ene with meta-chloro-perbenzoic acid. The mol-ecule is built up from two fused six- and seven-membered rings. The six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. In the crystal, there are no significant intermolecular interactions present.

| S-EPMC3998592 | biostudies-literature

(1S,3R,8R,9R,10S)-2,2-Dibromo-3,7,7,10-tetra-methyl-9?,10?-ep-oxy-3,7,7,10-tetra-methyl-tricyclo-[6.4.0.0(1,3)]dodeca-ne.

Project description:The title compound, C16H24Br2O, was synthesized from ?-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 fused six- and seven-membered rings, each linked to a three-membered ring. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation. The dihedral angle between the mean planes through the six- and seven-membered rings is 39.55?(12)°. The two three-membered rings, linked to the six- and seven-membered rings, are nearly perpendicular to the six-membered ring, making dihedral angles of 78.6?(2) and 80.5?(2)°, respectively. The absolute structure was established unambiguously from anomalous dispersion effects. In the crystal, each mol-ecule is linked to its symmetry-equivalent partner by C-H?O hydrogen bonds, forming zigzag chains parallel to [100].

| S-EPMC3629578 | biostudies-literature

Di-?-azido-bis-(?-1,4,7,10,13,16-hexa-oxacyclo-octa-deca-ne)bis-(5,10,15,20-tetra-phenyl-porphyrinato)dicadmium-disodium.

Project description:The asymmetric unit of the title compound, [Cd2Na2(N3)2(C44H28N4)2(C12H24O6)2], consists of one half of the dimeric complex; the tetra-nuclear mol-ecule lies about an inversion centre. The Cd(II) atom is coordinated by the four pyrrole N atoms of the 5,10,15,20-tetra-phenyl-porphyrinate ligand and one N atom of the axial azide ligand in a square-pyramidal geometry. The azide group is also linked to the Na(I) atom, which is surrounded by one 18-crown-6 molecule and additionally bonded to a second 18-crown-6 molecule trans to the azide group. The porphyrin core exhibits a major doming distortion (?40%) and the crystal structure is stabilized by weak C-H?? inter-actions. The mol-ecular structure features weak intra-molecular hydrogen bonds: two O-H?O inter-actions within the 18-crown-6 mol-ecule and one C-H(18-crown-6)?N(azido) contact.

| S-EPMC3588796 | biostudies-other

Tris[(1,4,7,10,13,16-hexa-oxacyclo-octa-deca-ne)rubidium] heptaantimonide-ammonia (1/4).

Project description:The crystal structure of the title compound, [Rb(C(12)H(24)O(6))](3)[Sb(7)]·4NH(3), fills the gap between the already known Zintl anion ammoniates {[Cs(18-crown-6)](3)Sb(7)}(2)·9NH(3) [Wiesler (2007 ▶). Dissertation, Universität Regensburg, Germany] and [K(18-crown-6)](3)Sb(7)·4NH(3) [Hanauer (2007 ▶). Dissertation, Universität Regensburg, Germany]. As in the two known compounds, the anti-mony cage anion in this crystal structure is coordinated by three alkali cations. The coordination spheres of each of the cations are saturated by 18-crown-6 mol-ecules. The ammonia mol-ecules of crystallization are situated between the crown ethers. The neutral, mol-ecular [Rb(18-crown-6)](3)Sb(7) units are inter-connected by multiple dipole-dipole interactions between ammonia and 18-crown-6.

| S-EPMC3246972 | biostudies-literature

Crystal structure of (perchlorato-?O)(1,4,7,10-tetra-aza-cyclo-dodecane-?4N)copper(II) perchlorate.

Project description:The crystal structure of the title salt, [Cu(ClO4)(C8H20N4)]ClO4, is reported. The CuII ion exhibits a square-pyramidal geometry and is coordinated by the four N atoms of the neutral 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) ligand and an O atom from one perchlorate anion, with the second perchlorate ion hydrogen-bonded to one of the amine N atoms of the cyclen ligand. Additional N-H?O hydrogen bonds between the amine H atoms and the coordinating and non-coordinating perchlorate groups create a three-dimensional network structure. Crystals were grown from a concentrated methanol solution at ambient temperature, resulting in no co-crystallization of solvent.

| S-EPMC5209765 | biostudies-literature

Crystal structures of two nickel(II) macrocyclic salts: (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-(perchlorate) monohydrate and (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) dibromide trihydrate.

Project description:The crystal structure of the Ni-14 macrocycle salt, (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-(perchlorate) hemihydrate, [Ni(C16H36N4)]2(ClO4)4·H2O, contains two different diasteriomeric macrocyclic cations in the asymmetric unit, one with two NH protons on each side of the cation (Ia), and the other with all four NH protons on the same side (Ib). The crystal structure of the bromide trihydrate salt of the same Ni-14 macrocyclic cation, namely (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) dibromide trihydrate, [Ni(C16H36N4)]Br2·3H2O (II), contains only the same diastereomer as Ib, with the four N-H bonds on the same side. The geometry around the Ni atom differs slightly between the two diastereomeric cations, as the mean Ni-N distance in Ia is 1.952?(2)?Å, while that for Ib and II is 1.928?(2)?Å. The hexa-methyl substitution in all three macrocyclic cations has the two dimethyl-substituted C atoms cis to one another, different from the trans 5,5,7,12,12,14-hexa-methyl Ni-14 cations found in all but one of the many published crystal structures of hexa-methyl Ni-14 macrocycles. In each of the two crystal structures, the anions, water mol-ecules, and N-H protons of the macrocyclic cations form extensive hydrogen-bonded zigzag chains propagating along [001] in I and [010] in II.

| S-EPMC6399696 | 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