Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis[eth-yl(2-hydroxy-ethyl)aza-nium] 2,2'-disulfanediyldibenzoate.

ABSTRACT: The asymmetric unit of the title salt, 2C(4)H(12)NO(+)·C(14)H(8)O(4)S(2) (2-), contains an eth-yl(2-hydr-oxy)aminium cation and half a 2,2'-disulfanediyldibenzoate anion, with the latter disposed about a twofold axis. The cation is a straight chain with the exception of the terminal hydr-oxy group [the N-C-C-O torsion angle is 66.5?(2)°]. A twisted conformation is found for the anion [the C-S-S-C torsion angle is 91.51?(9)° and the dihedral angle between the rings is 81.01?(4)°]. A supra-molecular chain with base vector [101] and a tubular topology is formed in the crystal structure mediated by charge-assisted O-H?O(-) and N(+)-H?O(-) hydrogen bonding.

SUBMITTER: Broker GA

PROVIDER: S-EPMC2983623 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis[eth-yl(2-hydroxy-ethyl)aza-nium] 2,2'-disulfanediyldibenzoate.

Broker Grant A GA Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20100227 Pt 3

The asymmetric unit of the title salt, 2C(4)H(12)NO(+)·C(14)H(8)O(4)S(2) (2-), contains an eth-yl(2-hydr-oxy)aminium cation and half a 2,2'-disulfanediyldibenzoate anion, with the latter disposed about a twofold axis. The cation is a straight chain with the exception of the terminal hydr-oxy group [the N-C-C-O torsion angle is 66.5 (2)°]. A twisted conformation is found for the anion [the C-S-S-C torsion angle is 91.51 (9)° and the dihedral angle between the rings is 81.01 (4)°]. A supra-molecul ...[more]

PMID: 21580443

Similar Datasets

Di-tert-butyl 2,2'-[(2-hydroxy-ethyl)aza-nedi-yl]diacetate.

Project description:In the title compound, C(14)H(27)NO(5), the hydr-oxy group and one of the acetate carbonyl O atoms are linked by an intra-molecular O-H⋯O hydrogen bond, forming an eight-membered ring. This inter-action gives rise to an asymmetric mol-ecular conformation.

| S-EPMC2971910 | biostudies-literature

Bis(2-{[2-(isopropyl-aza-nium-yl)eth-yl]imino-meth-yl}-6-meth-oxy-phenolato)copper(II) bis-(thio-cyanate).

Project description:The asymmetric unit of the title compound, [Cu(C(13)H(20)N(2)O(2))(2)](NCS)(2), contains one half-dication, located on an inversion center, and one thio-cyanate anion. Each Cu(II) atom is four-coordinated by two phenolate O and two imine N atoms from two symmetry-related Schiff base 2-{[2-(isopropyl-aza-nium-yl)eth-yl]imino-meth-yl}-6-meth-oxy-phenolate (L) ligands in a distorted square-planar geometry. The ammonium groups are involved in the formation of N-H⋯O and N-H⋯N hydrogen bonds, which link one dication and two anions into an electroneutral cluster. When very weak Cu-N interactions with a distance of 2.910 (5) Å between the metal and the thiocyanate anions in apical positions are considered, the secondary coordination polyhedron is a very elongated CuN(4)O(2) octahedron.

| S-EPMC3051500 | biostudies-literature

2,5-Bis[2-({bis-[3-(dimethyl-aza-nium-yl)prop-yl]aza-nium-yl}meth-yl)phen-yl]-1,3,4-oxadiazole hexa-kis-(perchlorate) sesquihydrate.

Project description:In the title hydrated salt, C36H66N8O(6+)·6ClO4(-)·1.5H2O, the asymmetric unit consists of a hexa-protonated [H6L](6+) cation, five perchlorate anions in general positions, two on twofold rotation axes (one of which is disordered), and two water mol-ecules of crystallization in general positions, one of them disordered around a twofold crystallographic axis. In the [H6L](6+) cation, two strong intra-molecular N-H?N hydrogen bonds occur, involving the N atoms of the oxadiazole ring as acceptors and the closest NH(+) groups of each dipropyl-enetriamine unit. In the crystal, the [H6L](6+) cations form channels along the a-axis direction, in which the perchlorate counter-ions and the water mol-ecules are lodged. The crystal packing features a network of N-H?O and O-H?O hydrogen bonds involving the NH(+) groups of the [H6L](6+) cation, the perchlorate anions and the water mol-ecules.

| S-EPMC3589030 | biostudies-literature

2-[(2-Hy-droxy-eth-yl)aza-nium-yl]ethanaminium oxalate monohydrate.

Project description:In the title hydrated mol-ecular salt, C(4)H(14)N(2)O(2+)·C(2)O(4) (2-)·H(2)O, the oxalate dianion is almost planar (r.m.s. deviation = 0.020?Å). In the crystal, the components are linked by N-H?O(water), N-H?O(oxalate) O-H(ammonium)?O(oxalate), O-H(water)?O(oxalate) and O-H(water)?O(ammonium) hydrogen bonds, thereby forming a complex three-dimensional packing motif.

| S-EPMC3275022 | biostudies-literature

Bis(3-aza-niumylprop-yl)aza-nium hexa-chlorido-bis-muthate(III) monohydrate.

Project description:The asymmetric unit of the title compound, (C6H20N3)[BiCl6]·H2O, consists of a triprotonated bis-(3-aza-niumylprop-yl)aza-nium cation, two halves of an octahedral [BiCl6](3-) anion, each of the Bi(III) atoms lying on an inversion centre, and a water mol-ecule. In the crystal, the anions and water mol-ecules are linked by O-H⋯Cl hydrogen bonds, forming chains running parallel to [0-11]. The anionic chains and the cations are further linked into a three-dimensional network by N-H⋯Cl and N-H⋯O hydrogen-bond inter-actions.

| S-EPMC3884999 | biostudies-literature

2-{1-[2-(Bis{2-[1-(5-chloro-2-hydroxy-phen-yl)ethyl-ideneamino]eth-yl}amino)-ethyl-iminio]eth-yl}-4-chloro-phenolate toluene hemisolvate.

Project description:In the toluene hemisolvated tripodal tris-(2-amino-ethyl)amine Schiff base, C(30)H(33)Cl(3)N(4)O(3)·0.5C(7)H(8), one of the three imino N atoms is protonated, forming a hydrogen bond with the O atom at an adjacent benzene ring. The other two imino N atoms act as hydrogen-bond acceptors from phenolate OH groups. The toluene solvent mol-ecule is disordered about a centre of inversion.

| S-EPMC2968323 | biostudies-literature

(2-Hydroxy-ethyl)(prop-yl)aza-nium 2-[(2-carboxy-phen-yl)disulfan-yl]benzoate monohydrate.

Project description:With the exception of the terminal hydr-oxy group [N-C-C-O = 53.8?(5)°], the cation of the title salt hydrate, C(5)H(14)NO(+)·C(14)H(9)O(4)S(2) (-.)H(2)O, is a straight chain. A twisted conformation is found for the anion [C-S-S-C = -87.44?(16)°]. In the crystal, the anions self-assemble into a helical supra-molecular chain via charge-assisted O-H?O(c) hydrogen bonds. These chains are connected into a three-dimensional network via N-H?O(c), N-H?O(w), O(h)-H?O(cb), and O(w)-H?O(c) hydrogen-bonding inter-actions (c = carboxyl-ate, w = water, h = hydr-oxy and cb = carbon-yl).

| S-EPMC2983894 | biostudies-other

Ethyl [(benzyl-aza-nium-yl)(2-hy-droxy-phen-yl)meth-yl]phospho-nate.

Project description:The title compound, C(16)H(20)NO(4)P, crystallizes as a zwitterion. In the mol-ecule, the two aromatic rings form a dihedral angle of 55.2?(1)°. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into columns propagating in [010].

| S-EPMC3213461 | biostudies-literature

{?-trans-N,N'-Bis[2-(2-hydroxy-ethyl-amino)eth-yl]oxamidato(2-)}bis-[picrato-nickel(II)].

Project description:The title complex, [Ni(2)(C(6)H(2)N(3)O(7))(2)(C(10)H(20)N(4)O(4))], contains a centrosymmetric binuclear unit in which the oxamide ligand (located on a centre of symmetry) acts in a bis--tetra-dentate fashion and the picrate anion binds to nickel(II) in a bidentate mode. The Ni(II) atom displays a distorted octa-hedral coordination with axial elongation. The binuclear mol-ecules are linked by inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds into a two-dimensonal supra-molecular network extending parallel to (100).

| S-EPMC2980076 | biostudies-literature

tert-But-yl(2-hy-droxy-eth-yl)aza-nium 4-[(1,3-thia-zol-2-yl-aza-nid-yl)sulfon-yl]aniline.

Project description:Two pairs of independent cations and anions comprise the asymmetric unit of the title salt, C(6)H(16)NO(+)·C(9)H(8)N(3)O(2)S(2) (-). The cations are virtually superimposable and each exhibits a gauche disposition of the hy-droxy O and ammonium N atoms [the O-C-C-N torsion angles are 55.5?(3) and 57.5?(3)°]. Significant differences are seen in the mol-ecular structures of the anions as seen in the S-N-C-S [1.1?(3) and 32.9?(3)°] and C-S-N-C [-69.7?(2) and 91.4?(2)°] torsion angles. Despite the variations in conformation, intra-molecular hypervalent S?O inter-actions persist in each anion [3.078?(2) and 2.8730?(19)?Å]. In the crystal, supra-molecular double layers are formed in the bc plane, being sustained by O-H?N, N-H?O and N-H?N hydrogen bonding. These are connected along the a axis via C-H?O inter-actions.

| S-EPMC3435687 | 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