Browse
Submit Data
Databases
API
Help

Dataset Information

11 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Synthesis and crystal structure of [2,7,12-trimethyl-3,7,11,17-tetra-aza-bicyclo-[11.3.1]hepta-deca-1(17),13,15-triene-κ(4) N]copper(II) bis-(perchlorate).

ABSTRACT: The title copper(II) complex of a pyridine-containing macrocycle (PyMAC), [Cu(C16H28N4)](ClO4)2, has been prepared. The crystal structure reveals the Cu(II) atom to be octahedrally coordinated by a tetradentate aminopyridine macrocyclic ligand surrounding the metal cation in a square-planar geometry. Two weakly bound perchlorate counter-ions occupy the axial sites above and below the macrocyclic plane. The crystal studied was refined as a two-component pseudo-merohedral twin; the refined fractional contribution of the minor component is 38.77 (8).

SUBMITTER: Hilvano EG

PROVIDER: S-EPMC4992927 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

17-(Pyrimidin-2-yl)-8,16-dioxa-17-aza-tetra-cyclo-[7.7.1.0.0]hepta-deca-2,4,6,10,12,14-hexa-ene.

Project description:In the title compound, C(18)H(13)N(3)O(2), the benzene rings form a dihedral angle of 78.49?(9)°. The dihedral angles between the benzene rings and the pyrimidine ring are 76.53?(10) and 27.73?(11)°. The two cis-fused six-membered heterocyclic rings adopt half-chair confirmations. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains parallel to the b axis.

| S-EPMC3275195 | biostudies-literature

2,5,11,14-Tetra-oxa-8-aza-dispiro-[13.4.0]nona-deca-15,17,19-triene.

Project description:The title compound, C(14)H(21)NO(4), has been synthesized from o-dihydroxy-benzene by a three-step reaction. There are two chemically equal but crystallographically independent mol-ecules in the asymmetric unit. The crystal packing is governed by C-H?O hydrogen bonds and C-H?? inter-actions, forming an infinite network.

| S-EPMC2979120 | biostudies-literature

9-Eth-oxy-1,5,13-trimethyl-8,10-dioxa-tetra-cyclo-[7.7.1.0.0]hepta-deca-2,4,6,11,13,15-hexa-ene.

Project description:The reaction of ethyl acetoacetate with meta-cresol in an acidic ionic liquid yielded a complex mixture of condensation products. 4,7-Dimethyl-coumarin and the title compound, C(20)H(22)O(3), were isolated. The title compound shows chemical but not crystallographic mirror symmetry. The two aromatic rings are inclined at an angle of 73.55?(6)°.

| S-EPMC2970093 | biostudies-literature

Dichlorido[(4E,11E)-5,7,12,14-tetra-benzyl-7,14-dimethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-4,11-diene]cobalt(III) perchlorate.

Project description:The Co(III) atom in the title complex, [CoCl(2)(C(40)H(48)N(4))]ClO(4), is octa-hedrally coordinated within a trans-Cl(2)N(4) donor set provided by the tetra-dentate macrocylic ligand and two chloride ions. The N-H atoms, which are orientated to one side of the N(4) plane, form hydrogen bonds with chloride ions and perchlorate-O atoms. These along with C-H?O inter-actions consolidate the three-dimensional crystal structure. One of the benzene rings was disordered. This was resolved over two positions with the major component of the disorder having a site-occupancy factor of 0.672?(4).

| S-EPMC3238638 | biostudies-literature

2,10-Dihydr-oxy-13-methyl-13-aza-tetra-cyclo-[9.3.1.0.0]penta-deca-3(8),4,6-triene-9,15-dione.

Project description:In the title compound, C(15)H(15)NO(4), the n-methyl-piperidone ring adopts a chair conformation and both five-membered rings adopt a twist conformation. An intra-molecular O-H⋯O hydrogen bond is observed. Inversion-related mol-ecules are linked into R(2) (2)(10) dimers by pairs of O-H⋯O hydrogen bonds. The crystal structure is further stabilized by C-H⋯O hydrogen bonds.

| S-EPMC2969762 | biostudies-literature

Methyl 11,14,16-triphenyl-8,12-dioxa-14,15-di-aza-tetra-cyclo-[8.7.0.0(2,7).0(13,17)]hepta-deca-2(7),3,5,13(17),15-penta-ene-10-carboxyl-ate.

Project description:In the title compound, C33H26N2O4, the pyrazole ring makes dihedral angles of 15.13 (7) and 60.80 (7)° with the adjacent phenyl rings. Both di-hydro-pyran rings exhibit half-chair conformations. A weak intra-molecular C-H⋯O inter-action occurs. In the crystal, mol-ecules are linked into inversion dimers through pairs of C-H⋯N inter-actions. Weak C-H⋯π inter-actions are also observed.

| S-EPMC3772469 | 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

trans-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-4,11-diene-κN,N',N'',N''')bis-(nitrito-κN)cobalt(III) perchlorate hemihydrate.

Project description:The asymmetric unit of the title Co(III) complex, [Co(NO(2))(2)(C(16)H(32)N(4))]ClO(4)·0.5H(2)O, comprises two complex cations, two perchlorate anions and a water mol-ecule of crystallization. The Co(III) atoms exist within distorted octa-hedral N(6) geometries defined by four N atoms of the macrocycle ligand and trans-N atoms derived from the nitrite anions. Systematic variations in the Co-N bond lengths are correlated with the presence of intra-molecular N-H⋯O(nitrite) hydrogen bonds. In the crystal, water-O-H⋯O(perchlorate) hydrogen bonds, involving one of the independent perchlorate anions only, lead to supra-molecular chains along the b-axis direction. The three-dimensional architecture is consolidated by numerous C-H⋯O inter-actions. The crystal studied was a non-merohedral, racemic twin.

| S-EPMC3246992 | biostudies-literature

Poly[[tetra-deca-kis-(μ-propionato)hepta-barium] propionic acid monosolvate tetra-hydrate].

Project description:The title compound, {[Ba7(C3H5O2)14]·0.946C3H6O2·4H2O} n , is represented by a metal-organic framework structure that is held together by Ba-O-Ba bonds, as well as by O-H⋯O hydrogen bonds of moderate strength. The structure comprises of four independent Ba2+ cations (one of which is situated on a twofold rotation axis), seven independent propionate and two independent water mol-ecules. The bond-valence sums of all the cations indicate a slight overbonding. There is also an occupationally, as well as a positionally disordered propionic acid mol-ecule present in the structure. Its occupation is slightly lower than the full occupation while the disordered mol-ecules occupy two positions related by a rotation about a twofold rotation axis. In addition, the methyl group in the symmetry-independent propionic acid mol-ecule is also disordered, and occupies two positions. Each propionic acid mol-ecule coordinates to just one cation from a pair of symmetry-equivalent Ba2+ sites and is simultaneously bonded by an O-H⋯Opropionate hydrogen bond. This means that on a microscopic scale, the coordination number of the corresponding Ba2+ site is either 9 or 10. The methyl as well as hy-droxy hydrogen atoms of the disordered propionic acid mol-ecule were not determined.

| S-EPMC7001838 | biostudies-literature

Crystal structure of di-chlorido-(4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-deca-ne)iron(III) hexa-fluorido-phosphate.

Project description:The title compound, [FeCl2(C14H30N4)]PF6, contains Fe(3+) coordinated by the four nitro-gen atoms of an ethyl-ene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octa-hedral environment. In contrast to other similar compounds this is a monomer. Inter-molecular C-H⋯Cl inter-actions exist in the structure between the complex ions. Comparison with the mononuclear Fe(2+) complex of the same ligand shows that the smaller Fe(3+) ion is more fully engulfed by the cavity of the bicyclic ligand. Comparison with the μ-oxido dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,11-dimethyl-1,4,8,11-tetra-aza-bicyclo-[6.6.2]hexa-decane prevent dimerization upon oxidation.

| S-EPMC4555389 | 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