Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,5,7,12,12,14-Hexamethyl-1,8-bis-(4-nitro-benz-yl)-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne.

ABSTRACT: The asymmetric unit of the title compound, C30H46N6O4, contains one half-mol-ecule. The C(benzene)-C(CH2)-N-C(-Me) torsion angle is -79.89?(13)° suggesting a synclinal orientation of the nitro-benzene ring with respect to the macrocycle. The conformation of the macrocycle is stabilized by intra-molecular N-H?N hydrogen bonds.

SUBMITTER: Gayathri K

PROVIDER: S-EPMC3914089 | biostudies-other | 2014 Jan

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5,5,7,12,12,14-Hexamethyl-1,8-bis-(4-nitro-benz-yl)-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne.

Gayathri K K Sathya S S Usha G G Ramanjaneya Reddy G G Balasubramanian S S

Acta crystallographica. Section E, Structure reports online 20131214 Pt 1

The asymmetric unit of the title compound, C30H46N6O4, contains one half-mol-ecule. The C(benzene)-C(CH2)-N-C(-Me) torsion angle is -79.89 (13)° suggesting a synclinal orientation of the nitro-benzene ring with respect to the macrocycle. The conformation of the macrocycle is stabilized by intra-molecular N-H⋯N hydrogen bonds. ...[more]

PMID: 24526993

Similar Datasets

(meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)copper(II) bis-[O,O'-(o-phenyl-ene)dithio-phosphate].

Project description:In the title compound, [Cu(C(16)H(36)N(4))](C(6)H(4)O(2)PS(2))(2), the Cu(II) cation lies on an inversion center and is chelated by the macrocyclic tetra-amine ligand in a slightly distorted CuN(4) square-planar geometry. The axial positions are occupied by two O,O'-(o-phenyl-ene)dithio-phosphate anions with long Cu?S distances of 3.0940?(7)?Å. Inter-molecular N-H?S and C-H?O hydrogen bonding is present between the anions and the cation and helps to stabilize the crystal structure.

| S-EPMC3011723 | biostudies-literature

(meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-[O,O'-(1,2-phenyl-ene) dithio-phosphate].

Project description:In the crystal structure of the title compound, [Ni(C(16)H(36)N(4))](C(6)H(4)O(2)PS(2))(2), the Ni(II) cation is located on a center of inversion and is chelated by the folded tetra-amine macrocycle ligand in a slightly distorted NiN(4) square-planar geometry. Two symmetry-related O,O'-(1,2-phenyl-ene)dithio-phosphate anions are located on either side of the Ni(II) cation, with Ni⋯S of 3.9558 (5) Å, and link to the tetra-amine macrocycle ligand via N-H⋯S hydrogen bonding.

| S-EPMC3238782 | biostudies-literature

Diaqua-(1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) fumarate tetra-hydrate.

Project description:The asymmetric unit of the title complex salt, [Ni(C(10)H(24)N(4))(H(2)O)(2)](C(4)H(2)O(4))·4H(2)O, comprises half of a nickel(II) complex dication, half of a fumarate dianion and two water mol-ecules. Both the Ni(II) cation and fumarate anion lie on a crystallographic inversion center. The Ni(II) ion in the cyclam complex is six-coordinated within a distorted N(4)O(2) octa-hedral geometry, with the four cyclam N atoms in the equatorial plane and the two water mol-ecules in apical positions. The six-membered metalla ring adopts a chair conformation, whereas the five-membered ring exists in a twisted form. In the crystal packing, inter-molecular O-H⋯O hydrogen bonds between the water molecules and the carboxyl groups of the fumarate anions lead to the formation of layers with R(4) (2)(8) ring motifs. Ni(II) complex cations are sandwiched between two such layers, being held in place by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, consolidating a three-dimensional network.

| S-EPMC3007087 | biostudies-literature

(meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-[O,O'-bis-(4-methyl-phen-yl) thio-phosphate].

Project description:In the centrosymmetric title complex, [Ni(C(16)H(36)N(4))](C(14)H(14)O(3)PS)(2), the Ni(II) ion is coordinated by four N atoms and two O atoms within a slightly distorted NiN(4)O(2) octa-hedral geometry. The asymmetric unit consits of one Ni(II) ion that is located on a center of inversion, half of the macrocylic ligand and one anion occupying general positions. Intra-molecular N-H?O and N-H?S hydrogen bonding is found between the macrocyclic ligand and the monothio-phosphate anion.

| S-EPMC3050336 | biostudies-literature

[<i>rac</i>-1,8-Bis(2-carbamoyleth-yl)-5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne]copper(II) di-acetate tetra-hydrate: crystal structure and Hirshfeld surface analysis.

Project description:The title CuII macrocyclic complex salt tetra-hydrate, [Cu(C22H46N6O2)](C2H3O2)2·4H2O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N4O2) tetra-gonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intra-molecular amine-N-H⋯O(carboxyl-ate) hydrogen bonds. Hydrogen bonding is also prominent in the mol-ecular packing with amide-N-H⋯O(amide) inter-actions, leading to eight-membered {⋯HNCO}2 synthons, amide-N-H⋯O(water), water-O-H⋯O(carboxyl-ate) and water-O-H⋯O(water) hydrogen bonds featuring within the three-dimensional architecture. The calculated Hirshfeld surfaces for the individual components of the asymmetric unit differentiate the water mol-ecules owing to their distinctive supra-molecular association. For each of the anion and cation, H⋯H contacts predominate (50.7 and 65.2%, respectively) followed by H⋯O/O⋯H contacts (44.5 and 29.9%, respectively).

| S-EPMC8647745 | biostudies-literature

Bromido(meso-5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-1,7-diene)copper(II) bromide dihydrate.

Project description:There are two formula units (Z' = 2) in the asymmmetric unit of the title compound, [CuBr(C(16)H(32)N(4))]Br·2H(2)O. The title crystal consists of two [Cu(C(16)H(32)N(4))](2+) cations, two Br(-) anions and four uncoordinated water mol-ecules. The metal atom is five-coordinate square pyramidal, with a long apical Cu-Br bond [2.9734?(11) and 2.9229?(11)?Å in the two cations]. The two cations form a loosely associated dimer through the formation of hydrogen bonds between both N-H and O-H and Br(-). In addition, there is a network of N-H?Br, O-H?Br and N-H?O hydrogen bonds, leading to the formation of a chain structure.

| S-EPMC3089360 | 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

Diaqua-(5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-deca-ne)nickel(II) tetra-cyanidonickelate(II).

Project description:In the title complex, [Ni(C(16)H(36)N(4))(H(2)O)(2)][Ni(CN)(4)], the [Ni(teta)(H(2)O)(2)](2+) cations (teta = 5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-deca-ne) and [Ni(CN)(4)](2-) anions are arranged in an alternating fashion through electrostatic and N-H?N and O-H?N hydrogen-bonding inter-actions, forming a two-dimensional layered structure. Adjacent layers are linked through weak van der Waals inter-actions, resulting in a three-dimensional supra-molecular network.

| S-EPMC2970059 | biostudies-literature

μ-Actetato-1:2κO:O'-tribromido-2κBr-(5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-1,7-diene-1κN)dizinc(II).

Project description:In the title compound, [Zn(2)Br(3)(CH(3)COO)(C(16)H(32)N(4))], one Zn(II) atom has a distorted square-planar coordination formed by the four macrocyclic N atoms with an acetate O atom in the apical position and the other Zn(II) atom has a tetra-hedral coordination environment formed by three Br atoms and one O acetate atom. The two Zn(II) atoms are linked by an acetate bridge. In the crystal, mol-ecules are linked into centrosymmetric dimers with graph-set motifs R(2) (2)(16) by an N-H⋯Br inter-action. The mol-ecular configuration is stabilized by an intra-molecular N-H⋯Br hydrogen bond.

| S-EPMC2983256 | biostudies-literature

(meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra-azacyclo-tetra-deca-ne)copper(II) bis-(O,S-dibenzyl dithio-phosphate).

Project description:In the crystal structure of the title compound, [Cu(C(16)H(36)N(4))](C(14)H(14)O(2)PS(2))(2), the Cu(II) atom is located on an inversion center and is chelated by four N atoms of the macrocyclic meso-5,5,7,12,12,14- hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane ligand in a square-planar geometry, with Cu-N distances of 2.013 (3) and 2.014 (3) Å. In the crystal structure, one O,S-dibenzyl dithio-phosphate counter-anion links with the Cu(II) complex cation through N-H⋯O and N-H⋯S hydrogen bonding. During the synthesis, the structure of the anion re-arranged from O,O'-dibenzyl dithio-phosphate in the starting material to O,S-dibenzyl dithio-phosphate in the title compound.

| S-EPMC2969959 | 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