Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Blackburn OA

PROVIDER: S-EPMC2980120 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Blackburn Octavia A OA Coe Benjamin J BJ Futhey Robert R Helliwell Madeleine M

Acta crystallographica. Section E, Structure reports online 20091204 Pt 1

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. ...[more]

PMID: 21580141

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)-2,5-diiodo-benzene.

Project description: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.

| S-EPMC2983920 | biostudies-literature

1,4-Di-bromo-2,5-di-p-toluoyl-benzene.

Project description:In the title compound, C22H16Br2O2, which has approximate non-crystallographic inversion symmetry, the dihedral angles between the central ring and the pendant rings are 89.1?(4) and 82.4?(3)°; the dihedral angle between the pendant rings is 12.1?(4)°. In the crystal, the packing is influenced by van der Waals forces and no aromatic ?-? stacking is observed.

| S-EPMC3884439 | 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-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

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

2,5-Dimethyl-1,3-dinitro-benzene.

Project description:The title compound, C(8)H(8)N(2)O(4), was prepared via the nitration of p-xylene. The mol-ecules are stacked along the c axis in an antiparallel manner. The two nitro groups are rotated relative to the benzene ring with dihedral angles of 44.50?(7) and 31.67?(8)°. The tilt of the nitro groups allows the formation of C-H?O inter-actions between the ring C-H and nitro groups of adjacent mol-ecules creating puckered sheets perpendicular to the c axis. The H atoms of the methyl group in the 5-position are disordered (60° rotation) with an occupancy of 0.616?(19) for the major component. The crystal was found to be a non-merohedral twin with a twin law [-1 -0.002 0.005, 0.00031 -1 0.002, 0.118 -0.007 1] corresponding to a rotation of 180° about the reciprocal axis (001) and refined to give a minor component fraction of 0.320?(2).

| S-EPMC3200820 | biostudies-other

1,4-Dibromo-2,5-dibut-oxy-benzene.

Project description:The asymmetric unit of the title compound, C(14)H(20)Br(2)O(2), contains one half-mol-ecule located on an inversion centre. The mol-ecule is essentially planar, with a maximum deviation from the best plane of the non-H atoms of 0.054?(2)?Å for the O atoms. The but-oxy group adopts a fully extended all-trans conformation. In the crystal, mol-ecules are connected via C-Br?O halogen bonds [Br?O = 3.2393?(19)?Å] into a two-dimensional corrugated network in the bc plane.

| S-EPMC3435705 | biostudies-literature

2,5-Dibenzoyl-benzene-1,4-diaminium dichloride.

Project description:The asymmetric unit of the title compound, C(20)H(18)N(2)O(2) (2+)·2Cl(-), is composed of one-half of the 2,5-dibenzoyl-benzene-1,4-diaminium dication, located on a centre of inversion, and one Cl(-) ion. The dihedral angle between the central benzene ring and the benzoyl phenyl ring is 53.3 (2)°. In the crystal structure, ions are linked to form a two-dimensional network parallel to the (10) plane by N-H⋯Cl hydrogen bonds.

| S-EPMC2960277 | biostudies-literature

Crystal structures of 2,5-di-azido-1,4-phenyl-ene di-acetate and 2,5-di-azido-1,4-phenyl-ene dibutyrate.

Project description:The asymmetric units of the title compounds, C10H8N6O4, (I), and C14H16N6O4, (II), each contain half of the respective mol-ecule which is completed by inversion symmetry. The two molecules differ in the ester moiety (acetate versus butyrate) and the crystal symmetry is different, i.e. triclinic for (I) and monoclinic for (II). The di-azido-phenyl-ene moieties are essentially planar [maximum deviation of 0.0216?(7)?Å for (I) and 0.0330?(14)?Å for (II)], and the ester functionalities are almost perpendicular to these planes, making dihedral angles of 79.93?(3)° for (I) and 79.42?(6)° for (II). In the crystals of both (I) and (II), there are no significant inter-molecular inter-actions present.

| S-EPMC4120540 | 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