Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diethyl 2,2'-(ethane-1,2-diyldi-oxy)di-benzo-ate.

ABSTRACT: The mol-ecular title compound, C20H22O6, was obtained by the reaction of ethyl 2-hy-droxy-benzoate with 1,2-di-chloro-ethane. The mol-ecule lies on a twofold rotation axis which passes through the middle of the central ethyl-ene bridge. This group exhibits a gauche conformation with the corresponding O-C-C-O torsion angle being 73.2?(2)°. The C atoms of the carboxyl group, the aryl and the O-CH2 group are coplanar, with an r.m.s. deviation of 0.01?Å. The two aryl rings form a dihedral angle of 67.94?(4)°. The ester ethyl group is disordered over two sets of sites with an occupancy ratio of 0.59?(2):0.41?(2). The crystal packing is dominated by van der Waals forces.

SUBMITTER: Shi H

PROVIDER: S-EPMC4011244 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diethyl 2,2'-(ethane-1,2-diyldi-oxy)di-benzo-ate.

Shi Huaduan H Qin Haisha H Ma Zhen Z

Acta crystallographica. Section E, Structure reports online 20140412 Pt 5

The mol-ecular title compound, C20H22O6, was obtained by the reaction of ethyl 2-hy-droxy-benzoate with 1,2-di-chloro-ethane. The mol-ecule lies on a twofold rotation axis which passes through the middle of the central ethyl-ene bridge. This group exhibits a gauche conformation with the corresponding O-C-C-O torsion angle being 73.2 (2)°. The C atoms of the carboxyl group, the aryl and the O-CH2 group are coplanar, with an r.m.s. deviation of 0.01 Å. The two aryl rings form a dihedral angle of 6 ...[more]

PMID: 24860360

Similar Datasets

Diethyl 4,4'-(ethane-1,2-diyldi-oxy)dibenzoate.

Project description:The title compound, C(20)H(22)O(6), was obtained by the reaction of ethyl 4-hy-droxy-benzoate with 1,2-dichloro-ethane in dimethyl-formamide. The mol-ecule lies around the crystallographic inversion center at (0,0,0), with the asymmetric unit consisting of one half of the mol-ecule. The two ethyl groups are in trans positions. The ethyl, carboxyl, aryl and O-CH(2) groups are coplanar with an r.m.s. deviation of 0.0208 (9) Å. The whole mol-ecule is planar with an r.m.s. deviation of 0.0238 (9) Å for the 19 atoms used in the calculation and 0.0071 (9) Å for the two aryl groups in the mol-ecule. A weak inter-molecular C-H⋯O hydrogen bond and a C-H⋯π inter-action help to consolidate the three-dimensional network.

| S-EPMC3151924 | biostudies-literature

Diethyl 2,2'-(biphenyl-2,2'-diyldi-oxy)diacetate.

Project description:In the title compound, C(20)H(22)O(6), the mean planes through the benzene rings make a dihedral angle of 59.82?(7)° with each other. Weak inter-molecular C-H?O inter-actions together with ?-? stacking inter-actions [centroid-centroid distance = 3.830?(1)?Å] between benzene rings are observed in the crystal packing.

| S-EPMC3007496 | biostudies-literature

Poly[[?(10)-4,4'-(ethane-1,2-diyldi-oxy)dibenzoato]dipotassium].

Project description:The title salt, [K(2)(C(16)H(12)O(6))](n), was obtained by the reaction of 1,2-bis-[4-(ethyl-carbox-yl)-phenox-yl]ethane with KOH in water. The anion lies on a crystallographic inversion center, which is located at the mid-point of the central C-C bond. The K(+) cation is coordinated by six O atoms, two from the chelating carboxyl-ate group of the anion and four from four neighboring and monodentately binding anions, giving rise to an irregular [KO(6)] coordination polyhedron. The coordination mode of the cation leads to the formation of K/O layers parallel to (100). These layers are linked by the nearly coplanar anions (r.m.s. deviation of 0.064?Å of the carboxyl, aryl and O-CH(2) groups from the least-squares plane) into a three-dimentional network.

| S-EPMC3343791 | biostudies-literature

{4,4'-Dimeth-oxy-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethyl-idyne]diphenolato}nickel(II) hemihydrate.

Project description:In the title complex, [Ni(C(20)H(22)N(2)O(4))]·0.5H(2)O, the Ni(II) ion is in a slightly distorted square-planar geometry involving an N(2)O(2) atom set of the tetra-dentate Schiff base ligand. The asymmetric unit contains one mol-ecule of the complex and half a water solvent mol-ecule. The solvent water mol-ecule lies on a crystallographic twofold rotation axis. An inter-molecular O-H⋯O hydrogen bond forms an R(2) (1)(4) ring motif involving a bifurcated hydrogen bond to the phenolate O atoms of the complex. In the crystal structure, mol-ecules are linked by π-π stacking inter-actions, with centroid-centroid distances in the range 3.5310 (11)-3.7905 (12) Å, forming extended chains along the b axis. In addition, there are Ni⋯Ni and Ni⋯N inter-actions [3.4404 (4)-4.1588 (4) and 3.383 (2)-3.756 (2) Å, respectively] which are shorter than the sum of the van der Waals radii of the relevant atoms. Further stabilization of the crystal structure is attained by weak inter-molecular C-H⋯O and C-H⋯π inter-actions.

| S-EPMC2961936 | biostudies-literature

1-(4-Meth-oxy-phen-yl)ethane-1,2-diyl 1,1'-biphenyl-2,2'-dicarboxyl-ate.

Project description:In the title mol-ecule, C(23)H(18)O(5), the meth-oxy-substituted benzene ring makes dihedral angles of 65.12?(4) and 88.55?(4)° with the other two benzene rings. These two benzene rings form a dihedral angle of 45.70?(4)°. In the crystal, mol-ecules are linked into inversion dimers by pairs of weak C-H?O hydrogen bonds.

| S-EPMC3379233 | biostudies-literature

Di-tert-Butyl 2,2'-[2,2'-methyl-enebis(naphthalene-2,1-diyldi-oxy)]diacetate.

Project description:In the title compound, C(33)H(36)O(6), two naphthalene ring systems are connected through a methyl-ene linkage [C-C-C = 114.9 (2)°]; the ring systems are aligned at an angle of 76.5 (1)°. Of the two -O-CH(2)-C(=O)-C(CH(3))(3) substituents, one adopts an extended conformation whereas the other is U-shaped. In the crystal, mol-ecules are linked via weak C-H⋯O hydrogen bonding, forming supra-molecular chains running along the c axis.

| S-EPMC3051626 | biostudies-literature

2,2'-[Ethane-1,2-diylbis(-oxy)]dibenz-alde-hyde.

Project description:In the title compound, C16H14O4, the benzene rings are inclined at a dihedral angle of 75.14?(9)°. The torsion angle of the bridging O-C-C-O group is -76.50?(11)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming C(6) chains along [100]. Furthermore, C-H?? inter-actions and ?-? stacking inter-actions [centroid-centroid distances = 3.6957?(7) and 3.6735?(8)?Å] contribute to the stability of the crystal packing.

| S-EPMC3793757 | biostudies-literature

2,2'-Dihydroxy-N,N'-(ethane-1,2-di-yl)di-benzamide.

Project description:The asymmetric unit of the title compound, C(16)H(16)N(2)O(4), contains one half-mol-ecule, the whole mol-ecule being generated by an inversion center located at the mid-point of the C-C bond of the central ethane group. An intra-molecular O-H?O hydrogen bond forms an S(6) ring motif. In the crystal, mol-ecules are connected via N-H?O hydrogen bonds, generating infinite chains along [1-10].

| S-EPMC3569262 | biostudies-literature

Methyl 9-diethyl-amino-2,2-bis-(4-meth-oxy-phen-yl)-2H-benzo[h]chromene-5-carboxyl-ate.

Project description:In the title compound, C(31)H(29)NO(5), the methyl carboxyl-ate and dimethyl-amino groups on the naphtho-pyran group are almost coplanar with the naphtho-pyran ring system [r.m.s. deviations = 0.08?(2) and 0.161?(2)?Å, respectively]. The dihedral angle between the methyl carboxyl-ate and dimethyl-amino groups is 4.9?(1)°. The pyran ring has an envelope conformation with the quaternary C atom out of plane by 0.4739?(13)?Å. The meth-oxy-phenyl substituent forms a dihedral angle of 16.6?(1)° with the plane of the benzene ring, while the other meth-oxy-phenyl group is almost coplanar, making a dihedral angle of 1.4?(1)°.

| S-EPMC3100025 | biostudies-literature

Diaqua-[5,5'-dicarb-oxy-2,2'-(ethane-1,2-di-yl)bis-(1H-imidazole-4-carboxyl-ato)]cobalt(II).

Project description:In the title complex, [Co(C(12)H(8)N(4)O(8))(H(2)O)(2)], the Co(II) atom is coordinated by two N and two O atoms of the tetra-dentate 5,5'-dicarb-oxy-2,2'-(ethane-1,2-di-yl)bis-(1H-imidazole-4-carboxy-l-ate) anion. The slightly distorted octa-hedral coordination environment is completed by the O atoms of two water mol-ecules in axial positions. An intra-molecular O-H?O hydrogen bond between the carb-oxy and carboxyl-ate groups stabilizes the mol-ecular configuration. Adjacent mol-ecules are linked through O-H?O and N-H?O hydrogen bonds between the carb-oxy/carboxyl-ate groups, water mol-ecules and imidazole fragments into a three-dimensional network.

| S-EPMC3120334 | 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