Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Jin Y

PROVIDER: S-EPMC3275022 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Jin Yu Y

Acta crystallographica. Section E, Structure reports online 20120111 Pt 2

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. ...[more]

PMID: 22346967

Similar Datasets

2-[(2-Hy-droxy-4-meth-oxy-benzyl-idene)aza-nium-yl]benzoate monohydrate.

Project description:In the title compound, C(15)H(13)NO(4)·H(2)O, the Schiff base exists in a zwitterionic form and a bifurcated intra-molecular N-H⋯(O,O) hydrogen bond generates two S(6) rings. The dihedral angle between the two benzene rings is 25.8 (2)°. The crystal structure is stabilized by inter-molecular O-H⋯O hydrogen bonds.

| S-EPMC3006953 | biostudies-literature

Crystal structures of the 1:1 salts of 2-amino-4-nitro-benzoate with each of (2-hy-droxy-eth-yl)di-methyl-aza-nium, tert-but-yl(2-hy-droxy-eth-yl)aza-nium and 1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium.

Project description:The crystal and mol-ecular structures of the title mol-ecular salts, C4H12NO+·C7H5N2O4 -, (I), C6H16NO+·C7H5N2O4 -, (II), and C4H12NO3 +·C7H5N2O4 -, (III), are described. The common feature of these salts is the presence of the 2-amino-4-nitro-benzoate anion, which exhibit non-chemically significant variations in the conformational relationships between the carboxyl-ate and nitro groups, and between these and the benzene rings they are connected to. The number of ammonium-N-H H atoms in the cations increases from one to three in (I) to (III), respectively, and this variation significantly influences the supra-molecular aggregation patterns in the respective crystals. Thus, a linear supra-molecular chain along [100] sustained by charge-assisted tertiary-ammonium-N-H?O(carboxyl-ate), hy-droxy-O-H?O(carboxyl-ate) and amino-N-H?O(carboxyl-ate) hydrogen-bonds is apparent in the crystal of (I). Chains are connected into a three-dimensional architecture by methyl-C-H?O(hy-droxy) and ?-? inter-actions, the latter between benzene rings [inter-centroid separation = 3.5796?(10)?Å]. In the crystal of (II), a supra-molecular tube propagating along [901] arises as a result of charge-assisted secondary-ammonium-N-H?O(carboxyl-ate) and hy-droxy-O-H?O(carboxyl-ate) hydrogen-bonding. These are connected by methyl-ene- and methyl-C-H?O(nitro) and ?-? stacking between benzene rings [inter-centroid separation = 3.5226?(10)?Å]. Finally, double-layers parallel to (100) sustained by charge-assisted ammonium-N-H?O(carboxyl-ate), ammonium-N-H?O(hy-droxy) and hy-droxy-O-H?O(carboxyl-ate) hydrogen-bonds are apparent in the crystal of (III). These are connected in a three-dimensional architecture by amine-N-H?O(nitro) hydrogen-bonds.

| S-EPMC6281114 | 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

(2-Hy-droxy-eth-yl)triphenyl-phospho-nium chloride.

Project description:In the crystal structure of the title compound, C(20)H(20)OP(+)·Cl(-), the cations and anions are linked by inter-molecular C-H⋯Cl and O-H⋯Cl hydrogen bonds into chains running parallel to the b axis. In the cation, the hy-droxy-ethyl group is disordered over two orientations with site-occupancy factors of 0.554 (4) and 0.446 (4).

| S-EPMC3051953 | biostudies-literature

Crystal structure of <i>rac</i>-4-[2-(<i>tert</i>-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol benzoate.

Project description:The title salt, C13H22NO3+·C7H5O2-, comprises one salbutamol cation {sys-tematic name: 4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol} and a benzoate anion. The cation shows disorder of the hy-droxy group [occupancy ratio 0.738?(3):0.262?(3)] at the stereogenic C atom. The non-planar benzoate anion [the dihedral angle between the benzene ring and the carboxyl group is 11.30?(8)°] is linked to the salbutamol cation by a medium-strength O-H?O hydrogen bond. Other inter-molecular O-H?O and N-H?O hydrogen bonds of weaker nature give rise to [001] chains.

| S-EPMC5588574 | biostudies-literature

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

(S)-2-[(2-Hy-droxy-benz-yl)aza-nium-yl]-4-(methyl-sulfan-yl)butano-ate.

Project description:The zwitterionic title compound, C(12)H(17)NO(3)S, is a reduced Schiff base derived from (S)-N-(2-hy-droxy-benzyl-idene)methio-nine. An intra-molecular inter-action between the N-H and carboxyl-ate groups forms a roughly planar (r.m.s. deviation = 0.1405?Å) five-membered ring containing the H(N), N, C?, C(carboxyl-ate) and O atoms in a penta-gonal conformation. In the crystal, a supra-molecular triangle-shaped motif is generated by mol-ecules held together by O-H?O and N-H?O hydrogen bonds.

| S-EPMC3120446 | biostudies-literature

2-Hy-droxy-5-[(E)-(1H-indol-3-yl-methyl-idene)aza-nium-yl]benzoate.

Project description:The zwitterionic title compound, C(16)H(12)N(2)O(3), was obtained as a result of the condensation of 5-amino-salicylic acid and 1H-indole-3-carbaldehyde. The whole mol-ecule is roughly planar: the 4-hy-droxy-anilinic group and the 1H-indole-3-carbaldehyde moieties are only slightly twisted, making a dihedral angle of 7.77?(11)°, whereas, the carboxyl-ate group makes a dihedral angle of 3.34?(45)° with the parent 4-hy-droxy-anilinic group. S(6) ring motifs are formed due to intra-molecular O-H?O hydrogen bonding. In the crystal, inter-molecular N-H?O and C-H?O hydrogen bonds build up pseudo-rings with R(1) (2)(4), R(2) (1)(7) and R(2) (2)(14) ring motifs. These pseudo-dimers are further linked by N-H?O hydrogen bonds into a chain extending along [101]. C-H?? inter-actions also occur, along with offset ?-? inter-actions between the anilinic phenyl and the heterocyclic five-membered rings with a centroid-centroid distance of 3.5716?(19)?Å.

| S-EPMC3011759 | biostudies-literature

(R)-(3-Carb-oxy-2-hy-droxy-prop-yl)tri-methyl-aza-nium chloride.

Project description:In the title salt (common name l-carnitine hydro-chloride), C(7)H(16)NO(3) (+)·Cl(-), the organic cation features a carb-oxy-lic part (-CO(2)H) having unambigous single- and double-bonds [1.336?(2), 1.211?(2)?Å]. There is a large N-C-C bond angle [115.9?(1)°] for the C atom connected to the bulky trimethyl-amino substituent. In the crystal, the acid H atom forms a hydrogen bond to the chloride anion, whereas the hydroxyl H atom forms a longer hydrogen bond to the anion, generating a helical chain running along [001].

| S-EPMC3344540 | biostudies-literature

(3-{[N-(5-Chloro-2-hy-droxy-phen-yl)oxamo-yl]amino}-prop-yl)dimethyl-aza-nium perchlorate.

Project description:In the title compound, C(13)H(19)ClN(3)O(3) (+)·ClO(4) (-), the 3-(di-meth-yl-ammonio)-propyl group of the cation is disordered over two sets of sites with occupancies 0.772?(6) and 0.228?(6). The cations are joined by pairs of N-H?O hydrogen bonds into centrosymmetric dimers and these dimers are assembled into chains along the a-axis direction, also through N-H?O hydrogen bonds. The perchlorate anions are linked to the hy-droxy groups of the cations by O-H?O hydrogen bonds. The positively charged ammonium groups and the anions give rise to folded layers parallel to the ab plane.

| S-EPMC3254288 | 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