Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 4-methyl-2,6,7-trioxa-1-phosphabi-cyclo-[2.2.2]octa-ne.

ABSTRACT: The title mol-ecule, C5H9O3P, has a bi-cyclo-[2.2.2] structure with the P atom at the prow and the bridge-head C atom, with the bonded methyl group, at the stern. The three six-membered rings in the bi-cyclo-[2.2.2] structure have essentially identical good boat conformations.

SUBMITTER: Said MA

PROVIDER: S-EPMC4992930 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Di-μ-iodido-bis-[acet-yl(4-methyl-2,6,7-trioxa-1-phosphabicyclo-[2.2.2]octa-ne)(N-nitroso-N-oxidoaniline-κO,O')rhodium(III)].

Project description:The title compound, [Rh(2)(C(6)H(5)N(2)O(2))(2)(C(2)H(3)O)(2)I(2)(C(5)H(9)O(3)P)(2)], contains a binuclear centrosymmetric Rh(III) dimer bridged by iodide anions, with respective Rh⋯Rh and I⋯I distances of 4.1437 (5) and 3.9144 (5) Å. The Rh(III) atom is in a distorted octa-hedral RhCI(2)O(2)P coordination with considerably different Rh-I distances to the bridging iodide anions. There are no classical hydrogen-bonding inter-actions observed for this complex.

| S-EPMC2971923 | biostudies-literature

Crystal structure of the new hybrid material bis-(1,4-diazo-niabi-cyclo-[2.2.2]octa-ne) di-μ-chlorido-bis-[tetra-chlorido-bis-muthate(III)] dihydrate.

Project description:The title compound bis-(1,4-diazo-niabi-cyclo-[2.2.2]octa-ne) di-μ-chlorido-bis-[tetra-chlorido-bis-muthate(III)] dihydrate, (C6H14N2)2[Bi2Cl10]·2H2O, was ob-tain-ed by slow evaporation at room temperature of a hydro-chloric aqueous solution (pH = 1) containing bis-muth(III) nitrate and 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO) in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100) of isolated [Bi2Cl10](4-) bi-octa-hedra (site symmetry -1) separated by layers of organic 1,4-diazo-niabi-cyclo-[2.2.2]octane dications [(DABCOH2)(2+)] and water mol-ecules. O-H⋯Cl, N-H⋯O and N-H⋯Cl hydrogen bonds lead to additional cohesion of the structure.

| S-EPMC4645089 | biostudies-literature

Bis(1,4-diazo-niabi-cyclo-[2.2.2]octa-ne) di-μ-chlorido-bis-[tetra-chlorido-anti-monate(III)] dihydrate.

Project description:The title salt, (C6H14N2)2[Sb2Cl10]·2H2O, was obtained by slow evaporation of an acidic solution of 1,4-di-aza-bicyclo-[2.2.2]octane and SbCl3. The crystal structure consists of (C6H14N2)(2+) cations, [Sb2Cl10](4-) double octa-hedra and lattice water mol-ecules. All mol-ecular components are situated on special positions. The cation and the lattice water mol-ecule exhibit mirror symmetry, whereas the anion has site symmetry 2/m. The cations, anions and water mol-ecules are alternately arranged into columns along [010]. Individual columns are joined into layers extending along (001). Intra-layer N-H⋯O and inter-layer N-H⋯Cl hydrogen-bonding inter-actions lead to the formation of a three-dimensional network.

| S-EPMC3684890 | biostudies-literature

2,4,8-Trioxa-2-aza-1,3,6(1,2)-tri-benzena-2(2,3)-bicyclo-[3.3.0]octa-na-cyclo-octa-phane.

Project description:The crystal structure of the title compound, C(26)H(25)NO(3), was determined as part of an investigation of host-guest and electron donor-acceptor complexes. The oxazole and the pyrrole rings both adopt envelope conformations. The dihedral angle between the two benzene rings directly linked to the oxazole ring is 49.5 (1)°. The crystal structure is stabilized by a C-H⋯π inter-action.

| S-EPMC2968892 | biostudies-literature

(1-Oxo-2,6,7-trioxa-1-phosphabicyclo-[2.2.2]octan-4-yl)methyl 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(12)H(15)O(7)PS, the P atom has a distorted tetra-hedral environment. The P-O-C-C torsion angles deviate significantly from zero [average = 12.0 (3)°], indicating that the bicyclic OP(OCH(2))(3)C cage is strained. In the crystal, weak C-H⋯O inter-actions consolidate the packing.

| S-EPMC3344584 | biostudies-literature

(1S*,3R*,5S*,7S*)-4,4,8,8-Tetra-chloro-1-isopropyl-5-methyl-tri-cyclo-[5.1.0.0(3,5)]octa-ne.

Project description:The title compound, C12H16Cl4, is a derivative of the natural product 1-isopropyl-4-methyl-cyclo-hexa-1,4-diene, and represents a diastereomer with two trans-fused cyclo-propane rings. Both enanti-omers are present in the non-centrosymmetric polar space group Pna21. The central cyclo-hexane ring is planar within 0.02 (1) Å. The C atoms of di-chloro-methyl-ene groups deviate from this plane by 1.19 (1) and -1.26 (1) Å, whereas the isopropyl and methyl groups are oriented more equatorially, deviating by 0.71 (1) and -0.87 (1) Å, respectively.

| S-EPMC3998570 | biostudies-literature

1,4-Diaza-bicyclo-[2.2.2]octa-ne-trans,trans-hexa-2,4-dienedioic acid (1/1).

Project description:The title 1:1 co-crystal, C(6)H(12)N(2)·C(6)H(6)O(4), the dicarb-oxy-lic acid mol-ecule is close to planar [r.m.s. deviation from the mean plane = 0.07?(1)?Å]. In the crystal, the two mol-ecules are arranged alternately and are linked by O-H?N hydrogen bonds, leading to the formation of a chain along the [20-1] direction. The chains are assembled into a two-dimensional framework parallel to the (102) plane through weak C-H?O hydrogen bonds between the two types of mol-ecules.

| S-EPMC3414279 | biostudies-literature

Crystal structure of chlorido-bis-[(1,2,5,6-η)-cyclo-octa-1,5-diene]iridium(I).

Project description:The title complex, [IrCl(C8H12)2], was synthesized directly from the reaction of IrCl3·3H2O with a large excess of cod (cod = cyclo-octa-1,5-diene) in alcoholic solvent. Large yellow needles were obtained by the slow cooling of a hot solution. Based on the positions of the chloride ligand and the mid-points of the four C=C bonds, the mol-ecule adopts a five-coordinate geometry that is midway between square pyramidal and trigonal bipyramidal. The material crystallizes in the ortho-rhom-bic space group Pbca with one mol-ecule per asymmetric unit in a general position and shows no significant inter-molecular inter-actions. Individual mol-ecules are aligned along [010], and these rows form a pseudo-hexa-gonal packing arrangement.

| S-EPMC5290581 | biostudies-literature

Crystal structure of (?4-cyclo-octa-diene)(3,3'-dimesityl-1,1'-methyl-enediimidazoline-2,2'-diyl-idene)nickel(0) tetra-hydro-furan monosolvate.

Project description:The crystal structure of the title compound, [Ni(C25H28N4)(C8H12)]·C4H8O or (MesNHC2Me)Ni(COD), which contains a bidentate N-heterocyclic carbene (NHC) ligand with mesityl aryl groups is reported. The complex at 100?K has monoclinic (P21/c) symmetry and a distorted tetra-hedral geometry around the nickel center, with the cyclo-octa-diene ligand coordinated in a ?2,?2 fashion. The bidentate NHC ligand is not planar, with a C(carbene)-Ni-C(carbene) angle of 91.51?(12)°, resulting in the mesityl groups being on the same side of the cyclo-octa-diene (COD) ligand. One mol-ecule of tetra-hydro-furan (THF) is co-crystallized with the nickel complex and has positional disorder.

| S-EPMC6176447 | biostudies-literature

4-Aza-1-azoniabicyclo-[2.2.2]octa-ne-2-amino-benzoate-2-amino-benzoic acid (1/1/1).

Project description:A 4-aza-1-azoniabicyclo-[2.2.2]octane cation, a 2-amino-benzoate anion and a neutral 2-amino-benzoic acid mol-ecule comprise the asymmetric unit of the title compound, C(6)H(13)N(2) (+)·C(7)H(6)NO(2) (-)·C(7)H(7)NO(2). An intra-molecular N-H⋯O hydrogen bond occurs in the anion and in the neutral 2-amino-benzoic acid mol-ecule. The cation provides a charge-assisted N-H⋯O hydrogen bond to the anion, and the 2-amino-benzoic acid mol-ecule forms an O-H⋯N hydrogen bond to the unprotonated amino N atom in the cation. In this way, a three-component aggregate is formed. These are connected into a three-dimensional network by amino-carboxyl-ate N-H⋯O hydrogen bonds. N-H⋯N hydrogen bonds are also observed.

| S-EPMC3247346 | 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