Browse
Submit Data
Databases
API
Help

Dataset Information

9 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Triprolidinium dichloranilate-chloranilic acid-methanol-water (2/1/2/2).

ABSTRACT: In the triprolidinium cation of the title compound {systematic name: 2-[1-(4-methyl-phen-yl)-3-(pyrrolidin-1-ium-1-yl)prop-1-en-1-yl]pyridin-1-ium bis-(2,5-dichloro-4-hy-droxy-3,6-dioxo-cyclo-hexa-1,4-dien-1-olate)-2,5-dichloro-3,6-dihy-droxy-cyclo-hexa-2,5-diene-1,4-dione-methanol-water (2/1/2/2)}, C(19)H(24)N(2) (2+)·2C(6)HCl(2)O(4) (-)·0.5C(6)H(2)Cl(2)O(4)·CH(3)OH·H(2)O, the N atoms on both the pyrrolidine and pyridine groups are protonated. The neutral chloranilic acid mol-ecule is on an inversion symmetry element and its hy-droxy H atoms are disordered over two positions with site-occupancy factors of 0.53 (6) and 0.47 (6). The methanol solvent mol-ecule is disordered over two positions in a 0.836 (4):0.164 (4) ratio. In the crystal, N-H⋯O, O-H⋯O and C-H⋯O inter-actions link the components. The crystal structure also features π-π inter-actions between the benzene rings [centroid-centroid distances = 3.5674 (15), 3.5225 (15) and 3.6347 (15) Å].

SUBMITTER: Dayananda AS

PROVIDER: S-EPMC3343999 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Gabapentin-lactum-chloranilic acid (1/1).

Project description:In the title compound, C(9)H(15)NO·C(6)H(2)Cl(2)O(4) [sytematic name: 2-aza-spiro-[4.5]decan-3-one-chloranilic acid (1/1)], the cyclo-hexane ring of the lactam molecule adopts a slightly distorted normal chair conformation and the five-membered 3-aza-spiro ring is in a slightly distorted chair conformation. The dihedral angle between the least-squares planes of the cyclohexane and 3-azaspiro rings is 84.0?(3)°. In the crystal, the chloranilic acid mol-ecule and the gabapentin-lactum mol-ecules are held together by strong inter-molecular N-H?O and O-H?O hydrogen bonds with two bifurcated O acceptor atoms on the chloranilic acid mol-ecule and one on the gabapentin-lactum mol-ecule, each bonding with an inter- and intra-molecular hydrogen bond. The molecules are linked into chains parallel to (011) and propagating along the b axis.

| S-EPMC2980187 | biostudies-literature

Chloranilic acid: a redetermination at 100?K.

Project description:The crystal structure of chloranilic acid, C(6)H(2)Cl(2)O(4), was first described by Andersen in 1967 [Andersen, E. K. (1967). Acta Cryst. 22, 188-191] at room temperature using visually estimated intensities. Taking into account the importance of the title compound, we have redetermined the structure at 100?(1)?K. The approximately planar mol-ecule [the maximum deviation from the mean plane through the ring is 0.0014?(9)?Å for the ring atoms and 0.029?(3)?Å for the other atoms] occupies a special position, lying across the center of symmetry. In the crystal structure, a two-dimensional hydrogen-bonded network sustained by O-H?O inter-actions runs approximately parallel to [101]. The two-dimensional layers are further packed in a parallel fashion, stabilized by Cl?Cl inter-actions [Cl?Cl = 3.2838?(8)?Å, C-Cl?Cl = 152.96?(6)°].

| S-EPMC2979702 | biostudies-literature

Crystal structures of two hydrogen-bonded compounds of chloranilic acid–ethyleneurea (1/1) and chloranilic acid–hydantoin (1/2).

Project description:The structures of the hydrogen-bonded 1:1 co-crystal of chloranilic acid (systematic name: 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone) with ethyleneurea (systematic name: imidazolidin-2-one), C6H2Cl2O4·C3H6N2O, (I), and the 1:2 co-crystal of chloranilic acid with hydantoin (systematic name: imidazolidine-2,4-dione), C6H2Cl2O4·2C3H4N2O2, (II), have been determined at 180?K. In the crystals of both compounds, the base molecules are in the lactam form and no acid–base interaction involving H-atom transfer is observed. The asymmetric unit of (I) consists of two independent half-molecules of chloranilic acid, with each of the acid molecules lying about an inversion centre, and one ethyleneurea molecule. The asymmetric unit of (II) consists of one half-molecule of chloranilic acid, which lies about an inversion centre, and one hydantoin molecule. In the crystal of (I), the acid and base molecules are linked via O—H?O and N—H?O hydrogen bonds, forming an undulating sheet structure parallel to the ab plane. In (II), the base molecules form an inversion dimer via a pair of N—H?O hydrogen bonds, and the base dimers are further linked through another N—H?O hydrogen bond into a layer structure parallel to (01). The acid molecule and the base molecule are linked via an O—H?O hydrogen bond.

| S-EPMC6281111 | biostudies-other

Redetermination of pyridine-4-carbonitrile-chloranilic acid (1/1) at 180 K.

Project description:In the crystal structure of the title compound, C(6)H(4)N(2)·C(6)H(2)Cl(2)O(4), two chloranilic acid (systematic name: 2,5-dichloro-3,6-dihydr-oxy-1,4-benzoquinone) mol-ecules are connected by O-H?O hydrogen bonds to form a dimeric unit. The pyridine-4-carbonitrile mol-ecules are linked on both sides of the dimer via N?H?O hydrogen bonds to give a centrosymmetric 2:2 complex of pyridine-4-carbonitrile and chloranilic acid. The H atom in the N?H?O hydrogen bond is disordered over two positions with approximately equal occupancies. The pyridine ring makes a dihedral angle of 61.54?(14)° with the chloranilic acid plane. The 2:2 units are further linked by inter-molecular C-H?O and C-H?Cl hydrogen bonds. This determination presents a siginficantly higher precision crystal structure than the previously published structure [Tomura & Yamasshita (2008 ?). X-ray Struct. Anal. Online, 24, x31-x32].

| S-EPMC2961658 | biostudies-literature

Pyridine-3-carbonitrile-chloranilic acid-acetonitrile (2/1/2).

Project description:In the crystal structure of the title compound, 2C(6)H(4)N(2)·C(6)H(2)Cl(2)O(4)·2C(2)H(3)N, the two symmetry-related pyridine-3-carbonitrile mol-ecules are linked to either side of a chloranilic acid (systematic name: 2,5-dichloro-3,6-dihydr-oxy-1,4-benzoquinone) mol-ecule via inter-molecular O-H?N hydrogen bonds, giving a centrosymmetric 2:1 unit. The dihedral angle between the pyridine ring and the chloranilic acid plane is 26.71?(6)°. In addition, the two acetonitrile mol-ecules are linked to either side of the 2:1 unit through C-H?N hydrogen bonds, forming a 2:1:2 aggregate. These 2:1:2 aggregates are further linked by weak inter-molecular C-H?N and C-H?O hydrogen bonds, forming a tape along the c axis.

| S-EPMC2970440 | biostudies-other

Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid.

Project description:The co-crystal of phenazine (Phz) and chloranilic acid (H2ca) becomes ferroelectric upon cooling through the loss of inversion symmetry. Further cooling results in the development of an incommensurate ferroelectric phase, followed by a lock-in transition towards a twofold superstructure. Here we present the incommensurately modulated crystal structure of Phz-H2ca at T = 139?K with a symmetry given by the superspace group P2(1)(½ ?(2) ½)0 and ?(2) = 0.5139. The modulation mainly affects the positions of the protons within half of the intermolecular hydrogen bonds that are responsible for the spontaneous polarization in all three low-temperature phases. Evidence for proton transfer in part of the hydrogen bonds is obtained from the correlated dependence on the phase of the modulation of the lengths of bonds involved in resonance stabilization of the acidic anion, and much smaller variations of bond lengths of atoms not involved in the resonance mechanism. Incommensurability is explained as competition between proton transfer favored for single hydrogen bonds on the basis of pKa values and avoiding unfavorable Coulomb repulsion within the lattice of the resulting ionic molecules.

| S-EPMC4383393 | biostudies-literature

Eucomic acid methanol monosolvate.

Project description:IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 2-hy-droxy-2-(4-hy-droxy-benz-yl)butane-dioic acid methanol monosolvate], C(11)H(12)O(6)·CH(3)OH, the dihedral angles between the planes of the carboxyl groups and the benzene ring are 51.23?(9) and 87.97?(9)°. Inter-molecular O-H?O hydrogen-bonding inter-actions involving the hy-droxy and carb-oxy-lic acid groups and the methanol solvent mol-ecule give a three-dimensional structure.

| S-EPMC3213623 | biostudies-literature

Data on acetic acid-methanol-methyl acetate-water mixture analysised by dual packed column Gas Chromatography.

Project description:The composition of multicomponent determination by colorimetric titration is difficult. This complexity is easily overcome by using Gas Chromatography technique instead of wet method for multi-component mixture analysis. In Gas Chromatography, first the standard chart is prepared by using the known amount sample concentration as the reference. Once calibration chart is prepared the unknown sample concentration easily measured by using the standard chart. In the present study a standard calibration chart developed for the four component system of acetic acid-methanol-methyl acetate-water. The samples were taken at various concentrations of all components and different chromatograms obtained under various concentrations respectively. The method of optimization was first carried out to get the sharp peaks of individual components and binary pairs also. By using those conditions, the multi components concentrations were estimated. From the present results, the area under gas chromatogram is linearly varying with mole% of the components compared to mass%.

| S-EPMC5996402 | biostudies-literature

Accessing New Charge-Transfer Complexes by Mechanochemistry: A Tetrathiafulvalene Chloranilic Acid Polymorph Containing Segregated Tetrathiafulvalene Stacks.

Project description:Two polymorphs of tetrathiafulvalene chloranilic acid (TTF-CAH2) have been synthesized by mechanochemistry. The previously known "ionic" polymorph (form I) was prepared by liquid-assisted grinding (LAG) using various highly polar solvents as well as protic but moderately polar solvents, such as alcohols of one to four carbon atoms. A new TTF-CAH2 polymorph (form II) was obtained by LAG and slurry mechanochemistry using aprotic, low-polarity solvents, as well as nonpolar solvents and neat grinding. The crystal structure of the new TTF-CAH2 polymorph was determined from the combined analysis of synchrotron powder X-ray diffraction and neutron powder diffraction data at room temperature. The material displays segregated stacks of TTF and CAH2 molecules. Fourier transform infrared spectroscopy as a function of the temperature (10-300 K) indicates that TTF-CAH2 form II is an electrical semiconductor with a small band gap of ∼0.115 eV (versus ∼0.146 eV for the "ionic" form I), and there is no indication of phase transitions in that temperature interval. The examination of the frequency regions wherein the absorption bands of TTF and TTF+• species occur suggests that TTF-CAH2 form II is most likely a neutral phase.

| S-EPMC7558430 | biostudies-literature

Crystal structure of betulinic acid methanol monosolvate.

Project description:The title compound [systematic name: 3?-hy-droxy-lup-20(29)-en-28-oic acid methanol monosolvate], C30H48O3·CH3OH, is a solvent pseudopolymorph of a naturally occurring plant-derived lupane-type penta-cyclic triterpenoid, which was isolated from the traditional Chinese medicinal plant Syzygium jambos (L.) Alston. The dihedral angle between the planes of the carb-oxy-lic acid group and the olefinic group is 12.17?(18)°. The A/B, B/C, C/D and D/E ring junctions are all trans-fused. In the crystal, O-H?O hydrogen bonds involving the hy-droxy and carb-oxy-lic acid groups and the methanol solvent mol-ecule give rise to a two-dimensional network structure lying parallel to (001).

| S-EPMC4257419 | 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