Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Triethyl-ammonium (2R,3R)-2,3-bis-(benzo-yloxy)-3-carb-oxy-propano-ate.

ABSTRACT: In the anion of the title salt, C(6)H(16)N(+)·C(18)H(13)O(8) (-), one of the carboxyl groups is deprotonated. Its O atoms are involved in inter-molecular hydrogen bonding with the carboxyl group of an adjacent anion and the amino group of an adjacent cation. The two benzoyloxy rings are oriented with respect to each other at a dihedral angle of 79.46?(6)°.

SUBMITTER: Li SJ

PROVIDER: S-EPMC3295443 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Triethyl-ammonium (2R,3R)-2,3-bis-(benzo-yloxy)-3-carb-oxy-propano-ate.

Li Shang-Ju SJ Zhang Rong-Jia RJ Hou Guang-Feng GF Li Guang-Ming GM Yan Peng-Fei PF

Acta crystallographica. Section E, Structure reports online 20120210 Pt 3

In the anion of the title salt, C(6)H(16)N(+)·C(18)H(13)O(8) (-), one of the carboxyl groups is deprotonated. Its O atoms are involved in inter-molecular hydrogen bonding with the carboxyl group of an adjacent anion and the amino group of an adjacent cation. The two benzoyloxy rings are oriented with respect to each other at a dihedral angle of 79.46 (6)°. ...[more]

PMID: 22412554

Similar Datasets

Crystal structure of 2-amino-4-methyl-pyridin-1-ium (2R,3R)-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate.

Project description:The title mol-ecular salt, C6H9N2 (+)·C4H5O6 (-)·H2O, crystallized with two 2-amino-4-methyl-pyridin-1-ium cations, two l-(+)-tartaric acid monoanions [systematic name: (2R,3R)-3-carb-oxy-2,3-di-hydroxy-propano-ate] and two water mol-ecules in the asymmetric unit. In the crystal, the cations, anions and water mol-ecules are linked via a number of O-H⋯O and N-H⋯O hydrogen bonds, and a C-H⋯O hydrogen bond, forming a three-dimensional structure.

| S-EPMC4186070 | biostudies-literature

(2R,3R)-1,4-Dioxa-spiro-[4.4]nonane-2,3-di-carb-oxy-lic and (2R,3R)-1,4-dioxa-spiro-[4.5]decane-2,3-di-carb-oxy-lic acids.

Project description:The title compounds, C9H12O6 and C10H14O6, were formed by careful hydrolysis of the corresponding diethyl esters. Their single crystals were grown from an ethyl acetate/hexane mixture. Crystals of both compounds have monoclinic (P21) symmetry with a single mol-ecule in the asymmetric unit. Both crystal structures are very similar and display four -CO-OH?O=C(OH)- hydrogen bonds, forming a two-dimensional double-layered framework.

| S-EPMC6073000 | biostudies-literature

(1R,3S,5R,6S)-6-Acet-oxy-8-methyl-3-(p-tolyl-sulfon-yloxy)-8-azoniabicyclo-[3.2.1]octane (2R,3R)-2,3-bis-(benzo-yloxy)-3-carboxy-propanoate.

Project description:The title compound, C(17)H(24)NO(5)S(+)·C(18)H(13)O(8) (-), is the key inter-mediate during the preparation of lesatropane [systematic name (1R,3S,5R,6S)-6-acetoxy-3-(4-methylphenylsulfonyloxy)tropane], a potential anti-glaucoma agent. The tertiary N atom of the tropane ring is involved in inter-molecular N-H⋯O hydrogen bonding, and the carboxylate groups are involved in inter-molecular O-H⋯O hydrogen bonding.

| S-EPMC2977720 | biostudies-literature

(S)-1-Hydroxy-propan-2-aminium (2R,3R)-3-carb-oxy-2,3-dihydroxy-propanoate monohydrate.

Project description:The chiral title compound, C(4)H(10)NO(+)·C(4)H(5)O(6) (-)·H(2)O, is a hydrated mol-ecular salt in which the tartaric acid has transferred one proton to the (S)-2-amino-propan-1-ol mol-ecule. The crystal structure is stabilized by a three-dimensional network of N-H⋯O and O-H⋯O hydrogen bonds. The absolute configuration was assigned on the basis of the starting materials.

| S-EPMC2960284 | biostudies-literature

(1R,2R)-4-Benzoyl-2-benzo-yloxy-1-phenyl-butyl imidazole-1-carboxyl-ate.

Project description:The title compound, C(28)H(24)N(2)O(5), was prepared from (E)-2-cinnamyl-1,3-diphenyl-propane-1,3-dione using standard Sharpless asymmetric dihydroxy-lation conditions, followed by treatment with 1,1'-carbonyl diimidazole. In the crystal structure, the phenyl rings form inter-molecular face-to-face ?-? contacts, with an inter-planar angle of 15.5?(2)° and a centroid-centroid distance of 4.73?(1)?Å. One phenyl ring also forms a C-H?? contact to an adjacent imidazole ring, with an H?centroid distance of 3.18?Å.

| S-EPMC2960783 | biostudies-literature

(3S,4R)-3-Ethyl-4-hydr-oxy-3-(3-methoxy-phen-yl)-1-methyl-azepanium (2R,3R)-2,3-bis-(benzo-yloxy)-3-carboxy-propionate.

Project description:The crystal structure of the title compound, C(16)H(26)NO(2) (+)·C(18)H(13)O(8) (-), is stabilized by an extensive network of classical N-H?O and O-H?O hydrogen bonding. The crystal structure also shows an ammonium-driven diastereo-isomerism.

| S-EPMC2979290 | biostudies-other

Methyl 3-[4-(4-nitro-benz-yloxy)phen-yl]propano-ate.

Project description:The title compound, C(17)H(17)NO(5), crystallizes with two mol-ecules (A and B) in the asymmetric unit. The conformational structures of the two mol-ecules show small but significant differences in the dihedral angles between the two aryl rings with values of 18.8 (1)° for mol-ecule A and 7.5 (1)° for mol-ecule B. In mol-ecule A, the propano-ate group is twisted out of the plane of the benzene group [C(ar)-C(ar)-C-C torsion angle = -44.9 (2)°], while for mol-ecule B, this group lies closer to the plane [C(ar)-C(ar)-C-C torsion angle = 8.6 (3)°]. C-H⋯O inter-actions characterize the crystal-packing inter-actions in this compound.

| S-EPMC3393271 | biostudies-literature

Dicyclo-hexyl-ammonium (S)-2-azido-3-phenyl-propano-ate.

Project description:The asymmetric unit of the title compound, C(12)H(24)N(+)·C(9)H(8)N(3)O(2) (-), consists of two dicyclo-hexyl-ammonium cations linked to two (S)-2-azido-3-phenyl-propano-ate anions by four short N-H⋯O hydrogen bonds with N⋯O distances in the range 2.712 (3)-2.765 (3) Å. The dicyclo-hexyl-ammonium cations and the aryl and carboxyl-ate groups of the anion are related by a pseudo-inversion centre, with overall crystallographic inversion symmetry for the structure broken by the chirality of the α-C atoms of the anions.

| S-EPMC3393318 | biostudies-literature

2,3-Diamino-pyridinium 4-carb-oxy-butano-ate.

Project description:In the title mol-ecular salt, C(5)H(8)N(3) (+)·C(5)H(7)O(4) (-), the 2,3-diamino-pyridine mol-ecule is protonated at the pyridine N atom. The cation is essentially planar, with a maximum deviation of 0.015 (2) Å, and the anion adopts an extended conformation. In the crystal, the hydrogen glutarate (4-carb-oxy-butano-ate) anions are self-assembled through O-H⋯O hydrogen bonds, forming chains. The cations are connected to the anion chains via N-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal structure also features aromatic π-π inter-actions between the pyridinium cations, with a centroid-centroid distance of 3.4464 (10) Å.

| S-EPMC3247507 | biostudies-literature

5-Amino-6-methyl-quinolin-1-ium 3-carb-oxy-propano-ate.

Project description:The asymmetric unit of the title salt, C10H11N2 (+)·C4H5O4 (-), consists of two independent 5-amino-6-methyl-quinolin-1-ium cations and two 3-carb-oxy-propano-ate anions. Both cations are protonated at the pyridine N atoms and are essentially planar, with maximum deviations of 0.026 (3) and 0.016 (2) Å. In the crystal, the cations and anions are linked via N-H⋯O and O-H⋯O hydrogen bonds, forming a layer parallel to the ab plane. In the layer, weak C-H⋯O hydrogen bonds and π-π stacking inter-actions, with centroid-to-centroid distances of 3.7283 (15) and 3.8467 (15) Å, are observed. The crystal structure also features weak C-H⋯O hydrogen bonds between the layers.

| S-EPMC3629592 | 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