Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,4-Bis(hex-yloxy)-2,5-diiodo-benzene.

ABSTRACT: The centrosymmetric title compound, C(18)H(28)I(2)O(2), crystallized in the monoclinic space group P2(1)/c with the alkyl chains having extended all-trans conformations, similar to those in the centrosymmetric bromo analogue [Li et al. (2008 ▶). Acta Cryst. E64, o1930] that crystallized in the triclinic space group P. The difference between the two structures lies in the orientation of the two alkyl chains with respect to the C(aromatic)-O bond. In the title compound, the O-C(alk-yl)-C(alk-yl)-C(alk-yl) torsion angle is 55.8 (5)°, while in the bromo analogue this angle is -179.1 (2)°. In the title compound, the C-atoms of the alkyl chain are almost coplanar [maximum deviation of 0.052 (5) Å] and this mean plane is inclined to the benzene ring by 50.3 (3)°. In the bromo-analogue, these two mean planes are almost coplanar, making a dihedral angle of 4.1 (2)°. Another difference between the crystal structures of the two compounds is that in the title compound there are no halide⋯halide inter-actions. Instead, symmetry-related mol-ecules are linked via C-H⋯π contacts, forming a two-dimensional network.

SUBMITTER: Thevenet D

PROVIDER: S-EPMC2983920 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1,4-Dibromo-2,5-bis-(hex-yloxy)benzene.

Project description:In the centrosymmetric title compound, C(18)H(28)Br(2)O(2), the alkyl chains adopt a fully extended all-trans conformation and each of them is almost planar. In addition, the alkyl chains are coplanar with the benzene ring. Inter-molecular Br?Br inter-actions [3.410?(3)?Å] are present, resulting in a one-dimensional supra-molecular architecture.

| S-EPMC2959468 | biostudies-literature

1,4-Bis(hex-yloxy)benzene.

Project description:The asymmetric unit of the title compound, C18H30O2, contains one half-mol-ecule situated on an inversion center. The alkyl chain adopts a fully extended all-trans conformation. The C atoms of the alkyl chain are almost coplanar, with a maximum deviation of 0.042?(6)?Å from the mean plane,which is inclined to the central benzene ring by 6.80?(9)°. The crystal packing exhibits no short inter-molecular contacts.

| S-EPMC3884367 | biostudies-literature

2,2'-[2,5-Bis(hex-yloxy)-1,4-phenyl-ene]dithio-phene.

Project description:The asymmetric unit of the title compound, C(26)H(34)O(2)S(2), comprises one half-mol-ecule located on an inversion centre. The thio-phene groups are twisted relative to the benzene ring, making a dihedral angle of 5.30?(7)°, and the n-hexyl groups are in a fully extended conformation. In the crystal, there are short C-H?? contacts involving the thio-phene groups.

| S-EPMC3393253 | biostudies-literature

1,4-Dihex-yloxy-2,5-bis-(2-nitro-phen-yl)benzene.

Project description:The title compound, C(30)H(36)N(2)O(6), was prepared via twofold Suzuki coupling of a diboronic acid with bromo-nitro-benzene. The mol-ecule is located on a crystallographic inversion centre. The lateral benzene ring and the central ring make a dihedral angle of 48.75 (14)° and the nitro group is twisted by 41.47 (13)° out of the plane of the benzene ring. The nitro and hex-yloxy groups are in close proximity and the hex-yloxy chain adopts an all-anti conformation.

| S-EPMC3343986 | biostudies-literature

1,4-Di-n-hept-yloxy-2,5-dinitro-benzene.

Project description:The complete molecule of the title compound, C(20)H(32)N(2)O(6), is generated by crystallographic inversion symmetry. The two mutually trans nitro substituents are hence in fully eclipsed conformation and also twisted by 43.2?(2)° with respect to the phenyl ring plane. The benzene-connected portions of the alk-oxy substituents lie almost coplanar with the ring [C-O-C-C torsion angle = 2.0?(2)°]. In the crystal, weak C-H?O interactions link the molecules.

| S-EPMC2980120 | biostudies-literature

1,4-Bis(dimethyl-silyl)-2,5-diphenyl-benzene.

Project description:The mol-ecule of the title compound, C(22)H(26)Si(2), is centrosymmetric. The dihedral angle between the central benzene ring and its phenyl substituents is 67.7?(2)°. The crystal packing is stabilized by van der Waals forces.

| S-EPMC2983822 | biostudies-literature

Cyclo-hexa-2,5-diene-1,4-dione-1,2,4,5-tetra-fluoro-3,6-diiodo-benzene (1/1).

Project description:The asymmetric unit of the title co-crystal adduct, C(6)H(4)O(2)·C(6)F(4)I(2), comprises a half-mol-ecule each of cyclo-hexa-2,5-diene-1,4-dione and 1,2,4,5-tetra-fluoro-3,6-diiodo-benzene. The C(6)F(4)I(2) mol-ecule is almost planar (r.m.s. deviation = 0.0062?Å). In the crystal, the components are connected through O?I halogen bonds [3.017?(11)?Å], leading to the formation of wavelike chains along the a axis. The crystal packing also features C-H?F inter-actions.

| S-EPMC3344551 | 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

1,4-Bis(1,1-dimethyl-prop-yl)-2,5-dimeth-oxy-benzene.

Project description:The title compound, C(18)H(30)O(2), was prepared by Friedel-Crafts alkyl-ation of 1,4-dimeth-oxy-benzene with 2-methyl-2-butanol. The complete mol-ecule is generated by the application of a crystallographic centre of inversion. The two meth-oxy groups are oriented in the same plane of the aromatic ring [C-C-O-C torsion angle = 9.14?(16)°]. While one methyl group of the tert-pentyl substituent is coplanar with the benzene ring [C-C-C-C = 0.45?(15)°] and lies towards the less-hindered H atom, the other methyl and ethyl groups are directed to either side of the benzene ring [C-C-C-C torsion angles = 118.78?(12) and 59.11?(14)°, respectively]. In the crystal, the hydro-phobic mol-ecules pack to form a brick-wall-like architecture.

| S-EPMC3201239 | biostudies-literature

1,4-Bis(4-chloro-phenyl-seleno)-2,5-di-methoxy-benzene.

Project description:The title compound, C(20)H(16)Cl(2)O(2)Se(2), utilizes the symmetry of the crystallographic inversion center. Mol-ecular chains are formed through symmetric C-H⋯Cl inter-actions around inversion centers, mimicking the commonly observed symmetric hydrogen-bonded dimer pattern often found in carboxylic acids.

| S-EPMC2967934 | 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