Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(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.

ABSTRACT: 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.

SUBMITTER: Chao B

PROVIDER: S-EPMC2979290 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(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.

Chao Bo B Wang Xing-Hai XH Sun Jian J Qiu Zhui-Bai ZB

Acta crystallographica. Section E, Structure reports online 20100417 Pt 5

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. ...[more]

PMID: 21579145

Similar Datasets

(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

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

Project description: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)°.

| S-EPMC3295443 | biostudies-literature

(2R,4R)-2-Hydr-oxy-4-(2-methoxy-phen-yl)bicyclo-[3.3.1]nonan-9-one.

Project description:The title compound, C(16)H(20)O(3), contains a bicyclic ring system with two chiral centers. The crystal structure is stabilized by inter-molecular O-H?O hydrogen bonds. The absolute configuration was established by the stereo-selectivity of the asymmetric organocatalysis.

| S-EPMC2977292 | biostudies-literature

Methyl 3-(4-methoxy-benzo-yl)propionate.

Project description:The asymmetric unit of the title compound, C(12)H(14)O(3), contains two independent mol-ecules, in which the benzene rings are oriented at a dihedral angle of 72.08?(3)°. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. There are also C-H?? contacts between aromatic CH groups and the benzene rings.

| S-EPMC2960146 | biostudies-literature

(2R,3S)-2-Benzyl-3-(2,3,4,6-tetra-O-acetyl-?-d-glucopyranos-yloxy)butanolide.

Project description:The title compound, C(25)H(30)O(12), which demonstrates a significant hepatoprotective effect, has comparable geometrical parameters to those of similar compounds. The absolute configuration of the title compound, viz. 2R,3S, was identified from the Flack parameter of 0.05?(17) and the Hooft parameter of 0.04?(6).

| S-EPMC2983542 | biostudies-literature

Crystal structure of (2S/2R,3S/3R)-3-hydroxy-2-phenyl-chroman-4-one.

Project description:In the title mol-ecule, C15H12O3, the C atoms bearing the hy-droxy group and the phenyl ring are disordered over two sets of sites with refined occupancies of 0.573?(7) and 0.427?(7). There is also disorder of the phenyl ring but the hy-droxy group was refined as ordered. The dihedral angles between the benzene ring of the chromane ring system and the phenyl ring are 89.7?(2)° for the major component of disorder and 72.1?(3)° for the minor component. Both disorder components of the the di-hydro-pyran ring are in a half-chair conformation. In the crystal, mol-ecules are linked by pairs of O-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) graph-set motif. Weak C-H?? inter-actions link these dimers into ladders along [001].

| S-EPMC4384603 | biostudies-literature

4,4'-[(2R*,3R*,4R*,5R*)-3,4-Dimethyl-tetra-hydro-furan-2,5-di-yl]diphenol.

Project description:The title mol-ecule, C(18)H(20)O(3), is a furan-oid lignan extracted from the leaves of Larrea tridentata. The relative absolute configuration for the four chiral centers was established, showing that this compound is 4-epi-larreatricin, which has been previously reported in the literature. The mol-ecule displays noncrystallographic C(2) symmetry, with the methyl and phenol substituents alternating above and below the mean plane of the furan ring. The conformation of this ring is described by the pseudorotation phase angle P = 171.3° and the maximum out-of-plane pucker ?(m) = 37.7°. These parameters indicate that the furan ring adopts the same conformation as the ribose residues in B-DNA. The packing is dominated by inter-molecular O-H?O hydrogen bonds. The phenol hy-droxy groups form chains in the [110] direction and these chains inter-act via O-H?O(furan) contacts.

| S-EPMC3470375 | biostudies-literature

(2R,3S,4R)-3,4-Isopropyl-idenedi-oxy-2-(phenyl-sulfonyl-meth-yl)pyrrolidin-1-ol.

Project description:The title compound, C(14)H(19)NO(5)S, was prepared by nucleophilic addition of the lithium derivative of methyl-phenyl-sulfone to (3S,4R)-3,4-isopropyl-idene-dioxy-pyrroline 1-oxide. There are four mol-ecules in the asymmetric unit. The crystal structure determination confirms the configuration of the chiral centres as 2R,3S,4R. In the crystal, pairs of O-H?N hydrogen bonds link the mol-ecules into dimers.

| S-EPMC3415002 | biostudies-literature

Crystal structure of (-)-(2R,3S,4R,5R)-5-(1,3-di-thian-2-yl)-3-methyl-1-(triiso-propyl-sil-yloxy)hexane-2,4-diol.

Project description:The title compound, C20H42O3S2Si, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. They consist of syn,anti,anti-stereo-tetrads with a 1,3-di-thiane motif and a primary alcohol protected as the triisopropyl silyl ether. The 1,3-di-thiane ring adopts a chair conformation, while the rest of each mol-ecule displays a common zigzag conformation. There is an intra-molecular O-H?O hydrogen bond in each mol-ecule. In the crystal, the A and B mol-ecules are linked via O-H?O hydrogen bonds, forming -A-B-A--B-- chains along [010]. The absolute structure was determined by resonant scattering (anomalous scattering) [Flack parameter = 0.035?(8)].

| S-EPMC4257393 | biostudies-other

rac-(1S,2R)-Diethyl 6-hydr-oxy-1-(4-methoxy-phen-yl)-3-oxo-2,3-di-hydro-1H-benzo[f]chromen-2-yl]-phospho-nate.

Project description:In the title compound, C(24)H(25)O(7)P, the ?-valerolactonyl ring exists in a distorted screw-boat conformation with the diethoxy-phosphoryl substituent occupying an axial position. The latter adopts an almost syn-periplanar conformation around the P-C bond. The mol-ecules form centrosymmetric dimers connected by O-H?O hydrogen bonds.

| S-EPMC2961657 | 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