Browse
Submit Data
Databases
API
Help

Dataset Information

33 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,5-Dihy-droxy-terephthalic acid dihydrate.

ABSTRACT: The title compound, C(8)H(6)O(6)·2H(2)O, was obtained by accident within a project on the synthesis of metal-organic coordination polymers by the reaction of LiOH with 2,5-dihy-droxy-terephthalic acid under solvothermal conditions. The asymmetric unit consists of half a 2,5-dihy-droxy-terephthalic acid mol-ecule located on a centre of inversion and one solvent water mol-ecule that occupies a general position. The 2,5-dihy-droxy-terephthalic acid mol-ecules are connected to the water mol-ecules via O-H?O hydrogen bonding to form a layer in the ab plane.

SUBMITTER: Cheng PW

PROVIDER: S-EPMC3007543 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,5-Dihy-droxy-terephthalic acid dihydrate.

Cheng Po-Wen PW Cheng Chi-Feng CF Chun-Ting Yeh Y Lin Chia-Her CH

Acta crystallographica. Section E, Structure reports online 20100707 Pt 8

The title compound, C(8)H(6)O(6)·2H(2)O, was obtained by accident within a project on the synthesis of metal-organic coordination polymers by the reaction of LiOH with 2,5-dihy-droxy-terephthalic acid under solvothermal conditions. The asymmetric unit consists of half a 2,5-dihy-droxy-terephthalic acid mol-ecule located on a centre of inversion and one solvent water mol-ecule that occupies a general position. The 2,5-dihy-droxy-terephthalic acid mol-ecules are connected to the water mol-ecules v ...[more]

PMID: 21588257

Similar Datasets

2,5-Dibromo-terephthalic acid dihydrate.

Project description:The asymmetric unit of the title compound, C(8)H(4)Br(2)O(4)·2H(2)O, contains one half-mol-ecule of 2,5-dibromo-terephthalic acid (DBTA) and one water mol-ecule. The DBTA mol-ecule is centrosymmetric. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules, forming a three-dimensional framework.

| S-EPMC2960662 | biostudies-literature

?-2,5-Dihy-droxy-terephthalato-bis-[tri-aqua-(1,10-phenanthroline)zinc] dihy-droxy-terephthalate.

Project description:In the title compound, [Zn2(C8H4O6)(C12H8N2)2(H2O)6](C8H4O6), the complete ions of both the binuclear dication and the dianion are generated by crystallographic inversion symmetry. The Zn atom is bonded to an N,N'-bidentate phenanthroline ligand, three water moleules and an O-mono-denate 2,5-dihy-droxy-terephthalate dianion. In the resulting distorted octa-hedral ZnN2O4 coordination poly-hedron, the water O atoms are in a mer orientation. Two intra-molecular O-H?O hydrogen bonds occur in the bridging 2,5-dihy-droxy-terephthalate dianion within the complex cation and also in the free dianion. An intra-molecular Ow-H?O (w = water) hydrogen bond also occurs within the dication. In the crystal, O-H?O hydrogen bonds link the component ions into a three-dimensional network.

| S-EPMC3588754 | biostudies-literature

4',5-Dihy-droxy-7-meth-oxy-flavanone dihydrate.

Project description:The title compound, C(16)H(14)O(5)·2H(2)O [systematic name: 5-hy-droxy-2-(4-hy-droxy-phen-yl)-7-meth-oxy-chroman-4-one dihydrate], is a natural phytoalexin flavone isolated from the native chilean species Heliotropium taltalense and crystallizes with an organic mol-ecule and two water mol-ecules in the asymmetric unit. The 5-hy-droxy group forms a strong intra-molecular hydrogen bond with the carbonyl group, resulting in a six-membered ring. In the crystal, the components are linked by O-H?O hydrogen bonds, forming a three-dimensional network. The 4-hy-droxy-phenyl benzene ring is bonded equatorially to the pyrone ring, which adopts a slightly distorted sofa conformation. The title compound is the hydrated form of a previously reported structure [Shoja (1990 ?). Acta Cryst. C46, 1969-1971]. There are only slight variations in the mol-ecular geometry between the two compounds.

| S-EPMC3254395 | biostudies-literature

5-Carb-oxy-2,4-dihy-droxy-anilinium chloride dihydrate.

Project description:In the title compound, C(7)H(8)NO(4) (+)·Cl(-)·2H(2)O, the organic mol-ecule is almost planar with an r.m.s. deviation of 0.0164 Å for all non-H atoms. An S(6) ring motif is formed due to an intra-molecular O-H⋯O hydrogen bond. In the crystal, the mol-ecules are linked into a three-dimensional network by N-H⋯Cl, N-H⋯O, O-H⋯Cl and O-H⋯O hydrogen bonds.

| S-EPMC3051567 | biostudies-literature

Bis(dimethyl-ammonium) 2,5-dihy-droxy-benzene-1,4-disulfonate.

Project description:In the crystal of the title salt, 2C(2)H(8)N(+)·C(6)H(4)O(8)S(2) (2-), the anion lies on a center of inversion. The dimethyl-ammonium cation forms one N-H?O hydrogen bond and another bifurcated N-H?O hydrogen bond. The hy-droxy group links with the sulfonyl group via an inter-molecular O-H?O hydrogen bond. These N-H?O and O-H?O hydrogen bonds generate a three-dimensional network.

| S-EPMC3275289 | biostudies-literature

3,4-Dihy-droxy-benzoic acid pyridine monosolvate.

Project description:The asymmetric unit of the title compound, C(7)H(6)O(4)·C(5)H(5)N, consists of one 3,4-dihy-droxy-benzoic acid and one pyridine mol-ecule, both located on general positions. The 3,4-dihy-droxy-benzoic acid mol-ecules are arranged in layers and are connected by inter-molecular O-H?O hydrogen bonding, forming channels along the a axis in which the pyridine mol-ecules are located. The pyridine and the acid mol-ecules are additionally linked by strong O-H?N hydrogen bonding and by weak ?-? stacking inter-actions with centroid-centroid distances between the pyridine rings of 3.727?(2)?Å.

| S-EPMC3011498 | biostudies-literature

Tetra-aqua-bis-(2,6-dihy-droxy-benzoato-?O)(2,6-dihy-droxy-benzoato-?O,O)gadolinium(III) dihydrate.

Project description:In the title compound, [Gd(C(7)H(5)O(4))(3)(H(2)O)(4)]·2H(2)O, the Gd(III) ion shows a distorted square anti-prismatic coordination formed by four aqua ligands and four O atoms from the three 2,6-dihy-droxy-benzoate (L) ligands. Two L ligands coordinate the Gd(III) ion in a monodentate mode, while the third coordinates it in a bidentate-chelating coordination mode. An extensive three-dimensional O-H?O hydrogen-bonding network consolidates the crystal packing.

| S-EPMC3120440 | biostudies-other

N-(2-Carb-oxy-eth-yl)-2,5-dide-oxy-2,5-imino-d-mannonic acid [(3R,4R,5R)-1-(2-carb-oxy-eth-yl)-3,4-dihy-droxy-5-hy-droxy-methyl-l-proline].

Project description:The absolute stereochemistry of the title compound, C(9)H(15)NO(7), was determined from the use of d-glucuronolactone as the starting material. The compound crystallizes as the zwitterion. The five-membered ring adopts an envelope conformation with the -CH(2)OH-substituted C atom forming the flap. An intramolecular N-H?O hydrogen-bond occurs. In the crystal, the compound exists as a three-dimensional O-H?O intermolecular hydrogen-bonded network with each mol-ecule acting as a donor and acceptor for four hydrogen bonds.

| S-EPMC3470222 | biostudies-literature

Benzyl N-(1-{N'-[(E)-2,3-dihy-droxy-benzyl-idene]hydrazinecarbon-yl}-2-hy-droxy-eth-yl)carbamate dihydrate.

Project description:The organic mol-ecule in the title dihydrate, C(18)H(19)N(3)O(6)·2H(2)O, adopts a twisted U-shape with the major twists evident about the chiral C atom [the C-N-C-C torsion angle is -88.2?(4) °] and about the oxygen-benzyl bond [C-O-C-C = 74.2?(4) °]. The conformation about the imine bond [1.290?(4)?Å] is E and an intra-molecular O-H?N hydrogen bond helps to establish the near coplanarity of the hy-droxy-benzene and hydrazine groups. The crystal packing features O-H?O and N-H?O hydrogen bonds, leading to two-dimensional supra-molecular arrays in the ab plane with weak C-H?? connections between the arrays.

| S-EPMC3213592 | biostudies-literature

Crystal structure of 2,5-di-hydroxy-terephthalic acid from powder diffraction data.

Project description:The crystal structure of anhydrous 2,5-dhy-droxy-terephthalic acid, C8H6O6, was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The published structure of 2,5-di-hydroxy-terephthalic acid dihydrate was also optimized. The carb-oxy-lic acid groups form strong hydrogen bonds, which form centrosymmetric rings with graph set R 2 2(8). These hydrogen bonds link the mol-ecules into chains along [011]. There is an intra-molecular O-H⋯O hydrogen bond between the hydroxyl group and the carbonyl group of the carb-oxy-lic acid. The hydrogen bonding in the dihydrate is very different. Although the intra-molecular hy-droxy/carb-oxy-lic acid hydrogen bond is present, the water mol-ecule acts as an acceptor to the carb-oxy-lic acid and a donor to two other oxygen atoms. The carb-oxy-lic acid groups do not inter-act with each other directly.

| S-EPMC9535832 | 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