Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(4-pyrid-yl) disulfide-2,2'-[(p-phenyl-enebis(-oxy)]diacetic acid (1/1).

ABSTRACT: The asymmetric unit of the title 1:1 co-crystal, C(10)H(8)N(2)S(2)·C(10)H(10)O(6), comprises two half-mol-ecules, the bis-(4-pyrid-yl) disulfide having twofold rotational symmetry and the 2,2'-[(p-phenyl-enebis(-oxy)]diacetic acid having crystallographic inversion symmetry. In the disulfide mol-ecule, the dihedral angle between the two pyridine rings is 86.8?(1)°, while the carboxyl groups of the substituted quinone lie essentially in the plane of the benzene ring [dihedral angle = 5.3?(1)°]. In the crystal, the components are linked via inter-molecular O-H?N hydrogen bonds into zigzag chains which extend along c and are inter-linked through C-H?? associations.

SUBMITTER: Wang GY

PROVIDER: S-EPMC3212313 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(4-pyrid-yl) disulfide-2,2'-[(p-phenyl-enebis(-oxy)]diacetic acid (1/1).

Wang Guang-Yin GY

Acta crystallographica. Section E, Structure reports online 20110706 Pt 8

The asymmetric unit of the title 1:1 co-crystal, C(10)H(8)N(2)S(2)·C(10)H(10)O(6), comprises two half-mol-ecules, the bis-(4-pyrid-yl) disulfide having twofold rotational symmetry and the 2,2'-[(p-phenyl-enebis(-oxy)]diacetic acid having crystallographic inversion symmetry. In the disulfide mol-ecule, the dihedral angle between the two pyridine rings is 86.8 (1)°, while the carboxyl groups of the substituted quinone lie essentially in the plane of the benzene ring [dihedral angle = 5.3 (1)°]. In ...[more]

PMID: 22090970

Similar Datasets

2,2'-[4-Acetyl-1,3-phenyl-enebis(-oxy)]diacetic acid.

Project description:In the title compound, C12H12O7, the dihedral angles between the benzene ring and the mean planes of the 3-carb-oxy-meth-oxy, 1-carb-oxy-meth-oxy and acetyl substituents are 8.67?(7), 7.81?(6) and 10.3?(18)°, respectively. In the crystal, mol-ecules are linked by typical carb-oxy-lic acid O-H?O hydrogen bonds, forming a zigzag chain. C-H?O inter-actions also occur.

| S-EPMC3589043 | biostudies-literature

2,2'-(4,6-Dinitro-1,3-phenyl-enedi-oxy)diacetic acid dihydrate.

Project description:In the title compound, C(10)H(8)N(2)O(10)·2H(2)O, the skeleton of the dicarboxylic acid mol-ecule is approximately planar, the largest deviation being 0.477?(1)?Å for an O atom of a nitro group; this nitro group is twisted out of the plane of the ring by 24.6?(1)°. Adjacent mol-ecules are linked by O-H?O hydrogen bonds, which connect the dicarboxylic acid and water mol-ecules into a three-dimensional supra-molecular network.

| S-EPMC2971118 | biostudies-literature

1,1'-{2,2'-[1,4-Phenyl-enebis(methyl-ene)]bis-(-oxy)bis-(2,1-phenyl-ene)}diethanone.

Project description:The asymmetric unit of the title compound, C(24)H(22)O(4), contains one half-mol-ecule, the other half being generated by a crystallographic center of inversion. The central benzene ring makes a dihedral angle of 72.49?(5)° with the terminal benzene ring. In the crystal, adjacent mol-ecules are linked through C-H?O inter-actions, forming a sheet structure parallel to the bc plane. The sheets are stacked along the a axis via ?-? inter-actions formed between the terminal benzene rings [centroid-centroid separation = 3.7276?(6)?Å].

| S-EPMC3247415 | biostudies-literature

2,2'-[Biphenyl-2,2'-diylbis(-oxy)]diacetic acid monohydrate.

Project description:In the crystal structure of the title compound, C(16)H(14)O(6)·H(2)O, the dihedral angle between the benzene rings is 60.8?(3)°. Mol-ecules are linked through a bifurcated O-H?O hydrogen bond, forming a zigzag chain along the b axis. The chains are further linked by O-H?O hydrogen bonds mediated by water mol-ecules.

| S-EPMC2959279 | biostudies-literature

{2-[2-(Carb-oxy-meth-oxy)-phen-oxy]acetato}[2,2'-(o-phenyl-enedi-oxy)diacetic acid]sodium 4,4'-bipyridine hemisolvate monohydrate.

Project description:In the title compound, [Na(C(10)H(9)O(6))(C(10)H(10)O(6))]·0.5C(10)H(8)N(2)·H(2)O, the Na atom is eight-coordinated in an distorted dicapped-octa-hedral geometry by eight O atoms from a 2-(2-carb-oxy-meth-oxy-phen-oxy)acetate (o-BDOAH) anion and a 2,2'-(o-phenyl-enedi-oxy)diacetic acid (o-BDOAH(2)) mol-ecule. The uncoordinated 4,4'-bipyridine mol-ecule is arranged around an inversion center and exhibits rotational disorder. A three-dimensional supra-molecular network is built up in the crystal through O-H?O and O-H?N hydrogen bonds between the uncoordinated water mol-ecule, the uncoordinated 4,4'-bipyridine mol-ecule and the sodium complex mol-ecule.

| S-EPMC3007220 | biostudies-literature

1-[2,2-Bis(phenyl-sulfon-yl)ethen-yl]-4-meth-oxy-benzene.

Project description:In the title compound, C(21)H(18)O(5)S(2), the two sulfur-bound phenyl rings lie on opposite sides of the meth-oxy-phenyl group, making dihedral angles of 77.58?(8) and 87.45?(8)°with it. The dihedral angle between the sulfur-bound phenyl rings is 57.31?(8)°. In the crystal, ?-? stacking is observed between the two sulfur-bound phenyl rings, with a centroid-centroid distance of 3.878?(1)?Å and a dihedral angle of 7.58?(8)°. The mol-ecules are linked by weak C-H?O and C-H?? contacts.

| S-EPMC3275222 | biostudies-literature

2,2'-[p-Phenyl-enebis(methyl-idene-aza-ne-di-yl)]dipyridinium bis-(hydrogensulfate) dihydrate.

Project description:The cation of the title salt, C(18)H(20)N(4) (2+)·2HSO(4) (-)·2H(2)O, lies on a center of inversion with the mid-point directly in the middle of the p-phenyl-ene ring. Within the hydrogensulfate ion, the S-O(H) bond is the longest of the S-O bonds. The dihedral angle between the central and terminal ring of the cation is 78.6?(2)°. In the crystal, the cation, anion and water mol-ecule inter-act by O-H?O and N-H?O hydrogen bonds, generating a three-dimensional network.

| S-EPMC3011373 | biostudies-literature

2,2'-(p-Phenyl-enedithio)diacetic acid.

Project description:The complete molecule of the title compound, C(10)H(10)O(4)S(2), is generated by a crystallographic inversion centre. In the crystal, mol-ecules are linked into a one-dimensional chain by inter-molecular O-H?O hydrogen bonds.

| S-EPMC2969528 | biostudies-other

4,4'-[p-Phenyl-enebis(-oxy)]dibutanoic acid.

Project description:The complete mol-ecule of the title compound, C(14)H(18)O(6), has a center of inversion at the centroid of the benzene ring and the asymmetric unit contains one half-mol-ecule. The conformation of the side chain is anti [C-C-C-C = -171.40?(17)°]. In the crystal, pairs of head-to-head carb-oxy-lic acid O-H?O hydrogen bonds link the mol-ecules into infinite zigzag chains propagating along [130]. Weak C-H?? inter-actions between adjacent chains expand the structure into a layered network in the ac plane.

| S-EPMC3201374 | biostudies-literature

Dimethyl 2,2'-({2,2'-methyl-enebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethyl-pentan-2-yl)-2,1-phenyl-ene]}di-oxy)diacetate.

Project description:The asymmetric unit of the title compound, C(47)H(58)N(6)O(6), comprises three independent mol-ecules, in one of which one tert-butyl group is disordered in a 1:1 ratio. The mol-ecule is a di(ar-yl)methane having two aliphatic and one N-heterocyclic substituent in each aryl ring. For the mol-ecule having the disordered tert-butyl group, the aryl rings make an angle of 115.3?(2)° at the methyl-ene carbon; one aryl ring is aligned at 42.0?(1)° with respect to the N-heterocyclic substituent and the other at 48.7?(1)° with respect to its substituent. The two ordered mol-ecules are disposed about a pseudo center of inversion. The pairs of twist angles in these two mol-ecules differ [52.7?(1) and 61.7?(1)°, and 29.1?(1) and 58.5?(1)°].

| S-EPMC3052126 | 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