Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Carb-oxy-naphthalen-2-yl acetate monohydrate.

ABSTRACT: In the title compound, C13H10O4·H2O, both the carboxylic acid [Car-Car-C-O = -121.1?(2)°, where ar = aromatic] and the ester [Car-Car-O-C = -104.4?(3)°] groups lie out of the mean plane of the conjugated aromatic system. In the crystal, the organic mol-ecule is hydrogen bonded to water mol-ecules through the ester and carb-oxy moieties, forming chains along the a-axis direction. The methyl H atoms of the acet-oxy group are disordered over two equally occupied sites.

SUBMITTER: Souza BS

PROVIDER: S-EPMC3998276 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Carb-oxy-naphthalen-2-yl acetate monohydrate.

Souza Bruno S BS Bortoluzzi Adailton J AJ Nome Faruk F

Acta crystallographica. Section E, Structure reports online 20140104 Pt 2

In the title compound, C13H10O4·H2O, both the carboxylic acid [Car-Car-C-O = -121.1 (2)°, where ar = aromatic] and the ester [Car-Car-O-C = -104.4 (3)°] groups lie out of the mean plane of the conjugated aromatic system. In the crystal, the organic mol-ecule is hydrogen bonded to water mol-ecules through the ester and carb-oxy moieties, forming chains along the a-axis direction. The methyl H atoms of the acet-oxy group are disordered over two equally occupied sites. ...[more]

PMID: 24764837

Similar Datasets

Ethyl 2-(quinolin-8-yl-oxy)acetate monohydrate.

Project description:In the title compound, C13H13NO3·H2O, the dihedral angle between the ethyl ester group [C-C-O-C(=O); maximum deviation = 0.003?(2)?Å] and the quinoline ring system is 7.94?(12)°. The water solvent mol-ecule is linked to the title mol-ecule via O-H?O and O-H?N hydrogen bonds. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains propagating along [100].

| S-EPMC3629657 | biostudies-literature

4-[(2-Carb-oxy-eth-yl)amino]-benzoic acid monohydrate.

Project description:In the title compound, C(10)H(11)NO(4)·H(2)O, the carboxyl group is twisted at a dihedral angle of 6.1?(3)° with respect to the benzene ring. In the crystal, the organic mol-ecules are linked by pairs of O-H?O hydrogen bonds involving both carboxyl groups, forming zigzag chains propagating along the b-axis direction. The water mol-ecules form [100] chains linked by O-H?O hydrogen bonds. The organic mol-ecule and water chains are cross-linked by N-H?O(water) and O(water)-H?O hydrogen bonds, generating (001) sheets.

| S-EPMC3344050 | biostudies-literature

[2-Acet-oxy-3-(naphthalen-1-yl-oxy)prop-yl](propan-2-yl)aza-nium chloride monohydrate.

Project description:The title compound, C18H24NO3 (+)·Cl(-)·H2O, was synthesized by the reaction of propranolol hydro-chloride with acetyl chloride in chloro-form followed by slow evaporation in air. In the cation, the dihedral angle between the planes of the naphthalene ring system and the acetate group is 71.1?(2)°. An intra-molecular N-H?O hydrogen bond results in the formation of a non-planar pseudo-ring, with the ether O and the H atom displaced by -1.328?(2) and 0.65?Å, respectively, from the plane of the other ring atoms. The cation and anion are linked by an N-H?Cl hydrogen bond. The water molecule is linked to a methyl H atom by C-H?O hydrogen bond.

| S-EPMC3629540 | biostudies-literature

(R,S)-3-Carb-oxy-2-(isoquinolinium-2-yl)propanoate monohydrate.

Project description:The title compound, C(13)H(11)NO(4)·H(2)O, is a monohydrate of a betaine exhibiting a positively charged N-substituted isoquino-line group and a deprotonated carboxyl group. In the crystal, mol-ecules are connected via short O-H?O hydrogen bonds between protonated and deprotonated carboxyl groups into chains of either R or S enanti-omers along [001]. These chains are additionally connected by hydrogen bonding between water mol-ecules and the deprotonated carb-oxy groups of neighbouring mol-ecules.

| S-EPMC2979612 | biostudies-literature

Carb-oxy-methyl ursolate monohydrate.

Project description:In the title compound, C(28)H(50)O(5)·H(2)O, all of the six-membered rings of the penta-cyclic triterpene skeleton adopt chair conformations. In the crystal, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds.

| S-EPMC3051648 | biostudies-literature

4-{[8-(4-Acetyl-oxybenzo-yl)-2,7-dimeth-oxy-naphthalen-1-yl]carbon-yl}phenyl acetate.

Project description:In the mol-ecule of the title compound, C(30)H(24)O(8), the two 4-acet-oxy-benzoyl groups at the 1- and 8-positions of the naphthalene ring system are aligned almost anti-parallel, and the two benzene rings make a dihedral angle of 54.21 (9)°. The dihedral angles between the benzene rings and the naphthalene ring system are 63.63 (8) and 78.54 (8)°.

| S-EPMC3414956 | biostudies-literature

4-Carb-oxy-pyridin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

Project description:The title hydrated salt, C6H6NO2 (+)·C10H5O8 (-)·H2O, was isolated from the 1:1 cocrystallization of benzene-1,2,4,5-tetra-carb-oxy-lic acid and isonicotinic acid in ethanol solution. In the crystal, the cation is close to planar [r.m.s. deviation = 0.085?Å for the nine fitted atoms; the C-C-C-O(carbon-yl) torsion angle = -8.7?(4)°], but twists are evident in the anion, with all but the carb-oxy-lic acid group diagonally opposite the carboxyl-ate group being significantly twisted out of the plane of the benzene ring [C-C-C-O(carbon-yl) torsion angles = -118.1?(2), -157.6?(2), 4.3?(3) and 77.3?(3)°]. In the crystal, the ions and water mol-ecules are consolidated into a three-dimensional architecture by O-H?O and N-H?O hydrogen bonding along with C-H?O inter-actions.

| S-EPMC3770392 | biostudies-literature

1-(2-Carb-oxy-eth-yl)-3-(carboxyl-atometh-yl)-2-ethyl-benzimidazol-1-ium monohydrate.

Project description:In the title compound, C14H16N2O4·H2O, three substituent groups are located on the same side of the benzimidazole ring plane. In the crystal, O-H?O hydrogen bonds and ?-? stacking between parallel imidazole rings [centroid-centroid distance = 3.858?(4)?Å] link the mol-ecules into a three-dimensional supra-molecular structure.

| S-EPMC3629598 | biostudies-literature

(3,6-Dimeth-oxy-naphthalen-2-yl)(naphthalen-2-yl)methanone.

Project description:In the title compound, C(23)H(18)O(3), the dihedral angle between the two naphthalene ring systems is 78.02?(3)°. The bridging carbonyl C-C(=O)-C plane makes a dihedral angle of 70.56?(5)° with the naphthalene ring system in the 2,7-dimeth-oxy-naphthalene moiety and a dihedral angle of 11.53?(5)° with the naphthalene ring system in the naphthoyl group. In the crystal, adjacent mol-ecules are linked via C-H?? inter-actions, forming chains along [010].

| S-EPMC3435680 | biostudies-literature

{2,7-Dieth-oxy-8-[(naphthalen-2-yl)carbon-yl]naphthalen-1-yl}(naphthalen-2-yl)methanone.

Project description:In the title compound, C36H28O4, the two 2-naphthoyl groups at the 1- and 8-positions of the central 2,7-dieth-oxy-naphthalene ring system are aligned almost anti-parallel and make a dihedral angle of 48.35?(5)°. The dihedral angles between the central 2,7-dieth-oxy-naphthalene ring system and the terminal naphthalene ring systems are 77.64?(4) and 73.73?(4)°. In the crystal, mol-ecules are linked into chains along the a-axis direction by dual C-H?O inter-actions between naphthoyl groups.

| S-EPMC3588451 | 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