Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,4-Dibut-oxy-2,5-bis-{(Z)-2-[4-(9H-carbazol-9-yl)phen-yl]ethen-yl}benzene.

ABSTRACT: The title compound, C(54)H(48)N(2)O(2), lies about an inversion centre. The carbazole ring system makes dihedral angles of 58.43?(7) and 88.96?(7)°, respectively, with the adjacent and central benzene rings. The dihedral angle between the two benzene rings is 52.01?(8)°. In the crystal, mol-ecules are linked by pairs of C-H?O inter-actions, forming a tape along the a axis. The methyl group is disordered over two sets of sites with occupancies of 0.63?(3) and 0.37?(3).

SUBMITTER: Fei WW

PROVIDER: S-EPMC3275010 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1,4-Dibut-oxy-2,5-bis-{(Z)-2-[4-(9H-carbazol-9-yl)phen-yl]ethen-yl}benzene.

Fei Wen-Wen WW Li Rui R Wang Zhen-Yu ZY Wu Jie-Ying JY

Acta crystallographica. Section E, Structure reports online 20120111 Pt 2

The title compound, C(54)H(48)N(2)O(2), lies about an inversion centre. The carbazole ring system makes dihedral angles of 58.43 (7) and 88.96 (7)°, respectively, with the adjacent and central benzene rings. The dihedral angle between the two benzene rings is 52.01 (8)°. In the crystal, mol-ecules are linked by pairs of C-H⋯O inter-actions, forming a tape along the a axis. The methyl group is disordered over two sets of sites with occupancies of 0.63 (3) and 0.37 (3). ...[more]

PMID: 22346955

Similar Datasets

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

1,4-Dimeth-oxy-2,5-bis-{2-[4-(trifluoro-meth-yl)phen-yl]ethyn-yl}benzene.

Project description:The asymmetric unit of the title compound, C(26)H(16)F(6)O(2), contains one half of the mol-ecule situated on an inversion centre. In the rod-like mol-ecule, the two terminal benzene rings form a dihedral angle of 71.9 (1)° with the central benzene ring. The trifluoro-methyl group is rotationally disordered over two orientations in a 0.53 (1):0.47 (1) ratio. The crystal packing exhibits no classical inter-molecular inter-actions.

| S-EPMC3151946 | biostudies-literature

Mol-ecular and crystal structure, optical properties and DFT studies of 1,4-dimeth-oxy-2,5-bis-[2-(4-nitro-phen-yl)ethen-yl]benzene.

Project description:The title compound DBNB, C24H20N2O6, has been crystallized and studied by X-ray diffraction, spectroscopic and computational methods. In the title mol-ecule, which is based on a 1,4-distyryl-2,5-di-meth-oxy-benzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal packing is stabilized by π-π inter-actions. DFT calculations at the B3LYP/6-311 G(d,p) level of theory were used to compare the optimized structures with the experimental data. Energy parameters, including HOMO and LUMO energies, their difference, and vertical excitation and emission energies were obtained.

| S-EPMC7273981 | biostudies-literature

2,5-Bis(9H-carbazol-9-yl)thio-phene.

Project description:The mol-ecules of the title compound, C(28)H(18)N(2)S, are built up from two triply-fused rings and one five-membered ring, with dihedral angles of 66.12 (8) and 70.96 (7)° between the central thio-phene ring and the two triply-fused rings.

| S-EPMC2960087 | 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-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-Eth-oxy-2-meth-oxy-4-[2-(4-nitro-phen-yl)ethen-yl]benzene.

Project description:In the title mol-ecule, C(17)H(17)NO(4), the dihedral angle between the two aromatic rings is 42.47 (7)°. The nitro group is twisted by 7.44 (11)° out of the plane of the ring to which it is attached. The methoxy and ethoxy group O atoms deviate significantly from the phenyl ring [by 0.0108 (11) and 0.0449 (11) Å, respectively]. The crystal structure is stabilized by C-H⋯π inter-actions.

| S-EPMC3435807 | biostudies-literature

Dimethyl 2,5-bis-(5-hexyl-thio-phen-2-yl)benzene-1,4-dioate.

Project description:In the title compound, C(30)H(38)O(4)S(2), the centroid of the benzene ring lies on a center of inversion. The thio-phene ring is aligned at 49.8?(1)° with respect to the benzene ring. The alkyl chain adopts an extended zigzag conformation.

| S-EPMC3089346 | biostudies-literature

(E)-3-(9-Ethyl-9H-carbazol-3-yl)-1-(2-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C24H21NO2, the dihedral angle between the carbazole ring system [with a maximum deviation of 0.052 (2) Å] and the benzene ring is 38.6 (1)°. In the crystal, weak bifurcated (C-H)2⋯O hydrogen bonds link the mol-ecules into chains along [100].

| S-EPMC3998340 | biostudies-literature

2,5-Bis{2,2-bis-[4-(dimethyl-amino)-phen-yl]ethen-yl}-N,N'-diphenyl-N,N'-dipropyl-benzene-1,4-diamine.

Project description:The title compound, C(60)H(68)N(6), was prepared by Horner olefination of a terephthaldialdehyde and a diaryl-methyl phospho-nate. There is one half-mol-ecule, located on an inversion centre, in the asymmetric unit. The dihedral angle between the plane of the vinyl-ene unit and the central ring is 36.79?(15)°, while those between the vinyl-ene unit and the lateral phenyl rings are 53.04?(10) and 53.74?(9)°.

| S-EPMC3099848 | biostudies-other

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