Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,11-Diaza-1,8-diazo-niacyclo-tetra-decane bis-(pyridine-2-carboxyl-ate) dihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(10)H(26)N(4) (2+)·2C(6)H(4)NO(2) (-)·2H(2)O, consists of half of a doubly protonated 1,4,8,11-tetra-azacyclo-tetra-decane (cyclam) dication, a pyridine-2-carboxyl-ate anion and a solvent water mol-ecule. The complete dication is generated by a crystallographic centre and adopts an endodentate conformation which may be influenced by intra-molecular N-H?N hydrogen bonding. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths [1.257?(2) and 1.250?(2)?Å]. In the crystal structure, the components are linked by inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds.

SUBMITTER: Kim NH

PROVIDER: S-EPMC2970343 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4,11-Diaza-1,8-diazo-niacyclo-tetra-decane bis-(pyridine-2-carboxyl-ate) dihydrate.

Kim Nam-Ho NH Ha Kwang K

Acta crystallographica. Section E, Structure reports online 20090919 Pt 10

The asymmetric unit of the title compound, C(10)H(26)N(4) (2+)·2C(6)H(4)NO(2) (-)·2H(2)O, consists of half of a doubly protonated 1,4,8,11-tetra-azacyclo-tetra-decane (cyclam) dication, a pyridine-2-carboxyl-ate anion and a solvent water mol-ecule. The complete dication is generated by a crystallographic centre and adopts an endodentate conformation which may be influenced by intra-molecular N-H⋯N hydrogen bonding. The carboxyl-ate group of the anion appears to be delocalized on the basis of the ...[more]

PMID: 21577953

Similar Datasets

4,11-Diaza-1,8-diazo-niacyclo-tetra-decane dichloride hemihydrate.

Project description:In the title compound, C(10)H(26)N(4) (2+)·2Cl(-)·0.5H(2)O, the cyclam (1,4,8,11-tetra-azacyclo-tetra-decane) dication adopts an endodentate conformation which my be inflenced by intra-molecular N-H?N hydrogen bonding. In the crystal structure, the components are linked by N-H?Cl and O-H?Cl hydrogen bonds into chains along [100]. The water molecule is disordered over two sites in a 50:50 ratio.

| S-EPMC2970031 | biostudies-literature

5,7,7,12,14,14-Hexamethyl-4,11-diaza-1,8-diazo-niacyclo-tetra-decane bis-(perchlorate) monohydrate.

Project description:In the title hydrated salt, C(16)H(38)N(4) (2+)·2ClO(4) (-)·H(2)O, the dication is protonated at the diagonally opposite N atoms proximate to the -C(CH(3))(2)- groups. Within the cavity, there are two ammonium-amine N-H?N hydrogen bonds. Supra-molecular layers are formed in the crystal packing whereby the water mol-ecule links two perchlorate anions, and the resultant aggregates are connected to the dications via N-H?O hydrogen bonds. Layers, with an undulating topology, stack along the a axis being connected by C-H?O inter-actions.

| S-EPMC3344117 | biostudies-literature

1,4,8,11-Tetra-kis(carboxy-meth-yl)-5,5,7,12,12,14-hexa-methyl-4,11-diaza-1,8-diazo-niacyclo-tetra-decane dichloride dihydrate.

Project description:The title compound, C(24)H(46)N(4)O(8) (2+)·2Cl(-)·2H(2)O, was synthes-ized by the hydrolysis of tetra-ethyl 2,2',2'',2'''-(5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane-1,4,8,11-tetra-yl) tetra-acetate in hydro-chloric acid solution. The crystal structure of the title compound consists of a 14-membered C(10)N(4) centrosymmetric cationic macrocycle which inter-acts with the chloride ions and water mol-ecules of crystallization to give a three-dimensional hydrogen-bonded network.

| S-EPMC2961112 | biostudies-literature

3,10-C-meso-3,5,7,7,10,12,14,14-Octa-methyl-4,11-diaza-1,8-diazo-niacyclo-tetra-decane bis-(perchlorate).

Project description:The structure determination of the title salt, C(18)H(42)N(4) (2+)·2ClO(4) (-), reveals that protonation has occurred at diagonally opposite amine N atoms. Intra-molecular N-H?N hydrogen bonds stabilize the conformation of the dication. In the crystal, the dications are bridged by perchlorate ions via N-H?O hydrogen bonds into supra-molecular chains propagating along the c axis and weak C-H?O inter-actions cross-link the chains.

| S-EPMC3007925 | biostudies-literature

5,5,7,12,14,14-Hexamethyl-1,8-diaza-4,11-diazo-niacyclo-tetra-deca-4,11-diene dichloride trihydrate.

Project description:In the title compound, C(16)H(34)N(4) (2+)·2Cl(-)·3H(2)O, the two protonated N atoms in the macrocyclic ring of the dication are located at diagonally opposite positions. There are two intramolecular N-H?N hydrogen bonds in the cation. The crystal structure features O-H?Cl, O-H?O, C-H?Cl and N-H?Cl hydrogen bonds.

| S-EPMC3344587 | biostudies-literature

1,4-Diazo-niacyclo-hexane bis-(3-carb-oxy-pyrazine-2-carboxyl-ate) dihydrate.

Project description:In the title compound, C(4)H(12)N(2) (2+)·2C(6)H(3)N(2)O(4) (-)·2H(2)O or (1,4-dacH(2))(pyzdcH)(2)·2H(2)O, the complete dication is generated by crystallographic inversion symmetry. An intra-molecular O-H?O hydrogen bond occurs in the anion. In the crystal, O-H?O, O-H?N, N-H?O and N-H?N hydrogen bonds result in the formation of a three-dimensional network. Additionally, ?-? stacking inter-actions between the pyrazine rings with centroid-centroid distances of 3.7065?(2)?Å are observed.

| S-EPMC3009147 | biostudies-literature

5,7,7,12,14,14-Hexamethyl-4,8-diaza-1,11-diazo-niocyclotetra-deca-4,11-diene diiodide dihydrate.

Project description:The asymmetric unit of the title compound, C(16)H(34)N(4) (2+)·2I(-)·2H(2)O, contains one half-cation, one iodide anion and one water mol-ecule. The cation has crystallographically imposed centrosymmetric symmetry. Despite some differences in the unit-cell dimensions, packing analysis on a cluster of 15 cations and a comparison of the hydrogen bonding suggests that this compound is isostructural with its bromide analogue. Inter-molecular hydrogen bonding forms eight-membered [H-O-H?I](2) and [H-N-H?I](2) rings and creates a sheet structure.

| S-EPMC3052064 | biostudies-literature

2,2'-[4,10-Bis(carb-oxy-meth-yl)-4,10-diaza-1,7-diazo-niacyclo-dodecane-1,7-di-yl]diacetate dihydrate.

Project description:In the title compound, C(16)H(28)N(4)O(8)·2H(2)O, the 12-membered macrocycle has twofold crystallographic symmetry and the asymmetric unit comprises one half-mol-ecule. The four carbox-yl/carboxyl-ate groups reside on the same side of the macrocycle. The mol-ecule is a double zwitterion with two of the carb-oxy-lic acid H atoms transferred to the two N atoms on the opposite sides of the macrocycle, resulting in both N atoms having positive charges and leaving the two resulting carboxyl-ate groups with negative charges. The two remaining carb-oxy-lic acid groups and the carboxyl-ate groups form O-H?O hydrogen bonds with the crystal water mol-ecules. The H atoms bound to the N atoms within the macrocyle are engaged in two equivalent hydrogen bonds with the adjacent N atoms.

| S-EPMC3052104 | biostudies-literature

1,4,10,13-Tetra-oxa-7,16-diazo-nia-cyclo-octa-decane bis-(1H-pyrrole-2-carboxyl-ate).

Project description:In the title salt, C12H28N2O4 (2+)·2C5H4NO2 (-), the 1,4,10,13-tetra-oxa-7,16-di-aza-cyclo-octa-decane dication possesses inversion symmetry. In the crystal, the pyrrole-carboxyl-ate anions are linked via pairs of N-H?O hydrogen bonds, forming inversion dimers. These dimers are linked by the dications, via N-H?O hydrogen bonds, forming chains propagating along [110].

| S-EPMC3770382 | biostudies-literature

Propane-1,2-diammonium bis-(6-carboxy-pyridine-2-carboxyl-ate) dihydrate.

Project description:The reaction of propane-1,2-diamine (pn) and pyridine-2,6-dicarboxylic acid (pydcH(2)) in a 1:2 molar ratio in aqueous solution resulted in the formation of the title compound, C(3)H(12)N(2) (2+)·2C(7)H(4)NO(4)·2H(2)O or (pnH(2))(pydcH)(2)·2H(2)O. The structure contains two monoanionic deprotonated forms of pyridine-2,6-dicarboxylic acid molecules (pydcH)(-), a diprotonated propane-1,2-diamine (pnH(2))(2+), and two water mol-ecules. A significant ?-? stacking inter-action is observed between the pyridyl rings of the (pydcH)(-) fragments, with a face-to-face distance of 3.6194?(9)?Å. In the crystal structure, a wide range of non-covalent inter-actions consisting of ion pairing, hydrogen bonding [of the types of O-H?O, N-H?O, N-H?N and C-H?O, with D?A distances in the range 2.454?(2)-3.222?(2)Å] and ?-? stacking inter-actions [centroid-centroid distance = 3.6194?(9)?Å] connect the components into a supra-molecular structure.

| S-EPMC2961371 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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