Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Bis[4-(dimethyl-amino)benz-yl]-4,5,6,7-tetra-hydro-1H-1,3-diazepan-2-ium chloride.

ABSTRACT: The title N-heterocyclic carbene derivative, C(23)H(33)N(4) (+)·Cl(-), has been synthesized and characterized by elemental analysis, (1)H and (13)C NMR, IR spectroscopy and a single-crystal X-ray diffraction study. Ions of the title compound are linked by three C-H?Cl inter-actions. The seven-membered 1,3-diazepane ring has a form inter-mediate between twist-chair and twist-boat.

SUBMITTER: Arslan H

PROVIDER: S-EPMC2968033 | biostudies-literature | 2008 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1,3-Bis[4-(dimethyl-amino)benz-yl]-4,5,6,7-tetra-hydro-1H-1,3-diazepan-2-ium chloride.

Arslan Hakan H Vanderveer Don D Gök Yetkin Y Ozdemir Ismail I Cetinkaya Bekir B

Acta crystallographica. Section E, Structure reports online 20081213 Pt 1

The title N-heterocyclic carbene derivative, C(23)H(33)N(4) (+)·Cl(-), has been synthesized and characterized by elemental analysis, (1)H and (13)C NMR, IR spectroscopy and a single-crystal X-ray diffraction study. Ions of the title compound are linked by three C-H⋯Cl inter-actions. The seven-membered 1,3-diazepane ring has a form inter-mediate between twist-chair and twist-boat. ...[more]

PMID: 21581572

Similar Datasets

rac-5-Acetyl-6-hy-droxy-3,6-dimethyl-4-phenyl-2H-4,5,6,7-tetra-hydro-indazol-1-ium chloride.

Project description:The structure of the title compound, C(17)H(21)N(2)O(2) (+)·Cl(-), is of inter-est with respect to its biological activity. The title compound comprises an organic cation and a chloride anion in the asymmetric unit. The positive charge is localized in a pyrazole moiety forming a pyrazolium cation. The structure displays inter-molecular O-H?Cl and N-H?Cl hydrogen bonding.

| S-EPMC3006733 | biostudies-literature

Crystal structures of 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium benzoate and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium picrate.

Project description:In both 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3- benzo-thia-zol-3-ium benzoate, C11H19N2S+·C7H5O2-, (I), and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium picrate (2,4,6-tri-nitro-phenolate), C11H19N2S+·C6H2N3O7-, (II), the cations are conformationally chiral as the six-membered rings adopt half-chair conformations, which are disordered over two sets of atomic sites giving approximately enanti-omeric disorder. For both cations, the bond lengths indicate delocalization of the positive charge comparable to that in an amidinium cation. The bond lengths in the picrate anion in (II) are consistent with extensive delocalization of the negative charge into the ring and onto the nitro groups, in two of which the O atoms are disordered over two sets of sites. In (I), the ionic components are linked by N-H?O hydrogen bonds to form a chain of rings, and in (II), the N-H?O hydrogen bonds link the components into centrosymmetric four-ion aggregates containing seven hydrogen bonded rings of four different types.

| S-EPMC5588571 | biostudies-literature

1,3-Dimethyl-1H-1,2,3-benzotriazol-3-ium tetra-chloridoferrate(III).

Project description:The asymmetric unit of the title salt, (C8H10N3)[FeCl4], contains one 1,3-dimethyl-1H-1,2,3-benzotriazol-3-ium cation and one tetra-chloridoferrate anion. The Fe(III) atom in the anion is tetra-hedrally coordinated by four Cl atoms. In the crystal, inter-actions are observed between the Cl atoms and the triazolium ring [Cl?centroid distances = 3.587?(3) and 3.866?(3)?Å].

| S-EPMC3588415 | biostudies-literature

7-(1,3-Dioxolan-2-ylmethyl)-1,3-di-methyl-2,6-dioxo-2,3,6,7-tetra-hydro-1H-purin-9-ium tetra-chloridoferrate(III).

Project description:The asymmetric unit of the title compound, (C(11)H(15)N(4)O(4))[FeCl(4)], contains two independent protonated 7-(1,3-dioxolan-2-ylmeth-yl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (doxofyllinium) and two tetrahedral tetra-chlorido-ferrate(III) anions. In the doxofyllinium, two disordered methyl-ene C atoms are observed in each dioxolane ring with an occupancy ratio of 0.54?(4):0.46?(4). In the crystal, mol-ecules are connected by N-H?O hydrogen bonds and weak C-H?O and C-H?Cl inter-actions.

| S-EPMC2983145 | biostudies-literature

(±)-4a-(4-Nitro-benz-yl)-2,3,4,4a-tetra-hydro-1H-carbazole.

Project description:The title mol-ecule, C(19)H(18)N(2)O(2), is built up from three fused rings, viz. phenyl, pyrrole and cyclo-hexane, linked to a nitro-benzyl group. The C atom bearing the nitro-benzyl group is chiral and the compound is a racemate (R/S). The dihedral angle between the nitro-benzyl and indole rings is 57.49?(5)°. The cyclo-hexane ring adopts a slightly distorted chair conformation.

| S-EPMC3152074 | biostudies-literature

5-(2-Chloro-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title compound, C(16)H(16)ClNO(2)S, the benzene and thio-phene rings make a dihedral angle of 72.60?(4)°. In the crystal, weak C-H?O inter-actions are observed.

| S-EPMC3344014 | biostudies-literature

5-(2-Cyano-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title mol-ecule, C17H16N2O2S, the tetra-hydro-pyridine ring exhibits a half-chair conformation. The mean planes of the ester chain and benzene ring are twisted by 5.5?(1) and 81.32?(5)°, respectively, from the plane of thio-phene ring. In the crystal, weak C-H?O inter-actions link mol-ecules related by translation along [100] into chains.

| S-EPMC3648246 | biostudies-literature

3-(5-Chloro-naphthalene-1-sulfonamido)-2-(2-hy-droxy-eth-yl)-4,5,6,7-tetra-hydro-2H-pyrazolo-[4,3-c]pyridin-5-ium chloride.

Project description:In the cation of the title compound, C(18)H(20)ClN(4)O(3)S(+)·Cl(-), the tetra-hydro-pyridinium ring assumes a half-chair conformation. The dihedral angle between the pyrazole ring and the naphthalene ring system is 75.19?(6)°. In the crystal, ions are linked into a three-dimensional network by N-H?O, N-H?Cl and O-H?Cl hydrogen bonds and weak ?-? stacking inter-actions with centroid-centroid distances of 3.608?(2)?Å.

| S-EPMC3089121 | biostudies-literature

3a,11b-Dihydr-oxy-2-oxo-2,3,3a,11b-tetra-hydro-1H-imidazo[4,5-f][1,10]phenanthrolin-7-ium chloride.

Project description:In the crystal structure of the title compound, C(13)H(11)N(4)O(3) (+)·Cl(-), the dihedral angle between the two pyridine rings is 9.72 (9) Å. Ions are linked via N-H⋯Cl, O-H⋯Cl and O-H⋯O hydrogen bonds, forming a three-dimensional framework.

| S-EPMC2962096 | biostudies-literature

Crystal structure of tetra-aquabis(1,3-dimethyl-2,6-dioxo-3,7-di-hydro-1H-purin-9-ido)magnesium.

Project description:The title complex, [Mg(C7H7N4O2)2(H2O)4], lies across an inversion centre and the Mg(II) atom is coordinated in a slightly distorted octa-hedral environment by four aqua ligands in the equatorial sites and two 1,3-dimethyl-2,6-dioxo-3,7-di-hydro-1H-purin-9-ide ligands, through imidazole ring N atoms, in the axial sites. An intra-molecular O-H⋯O hydrogen bond forms an S(7) graph-set motif. In the crystal, O-H⋯O and O-H⋯N hydrogen bonds link complex mol-ecules forming a three-dimensional network incorporating R 4 (2)(8) and R 2 (2)(18) graph-set motifs.

| S-EPMC4350700 | 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