Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,5'-Di-4-pyridyl-2,2'-(5-tert-butyl-m-phenyl-ene)bis-(1,3,4-oxadiazole).

ABSTRACT: The title compound, C(24)H(20)N(6)O(2), is a novel 1,3,4-oxadiazole derivative which has potential as an electron-transporting material in organic electroluminescent (EL) devices. In the crystal, the mol-ecular framework is almost planar with an r.m.s. deviation of 0.091?(4)?Å and it exists in an E form. Intra-molecular C-H?O and C-H?N hydrogen bonds are observed between the benzene and 1,3,4-oxadiazole rings. The tert-butyl group is disordered over two sites, with occupancy factors of 0.78?(1) and 0.22?(1) for the major and minor orientations, respectively. In the crystal structure, mol-ecules aggregate via C-H?N inter-actions, forming mol-ecular tapes along the b axis, which aggregate to form a mol-ecular sheet via C-H?N inter-actions.

SUBMITTER: Ono K

PROVIDER: S-EPMC2977492 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5,5'-Di-4-pyridyl-2,2'-(5-tert-butyl-m-phenyl-ene)bis-(1,3,4-oxadiazole).

Ono Katsuhiko K Tsukamoto Kenichi K Tomura Masaaki M

Acta crystallographica. Section E, Structure reports online 20090715 Pt 8

The title compound, C(24)H(20)N(6)O(2), is a novel 1,3,4-oxadiazole derivative which has potential as an electron-transporting material in organic electroluminescent (EL) devices. In the crystal, the mol-ecular framework is almost planar with an r.m.s. deviation of 0.091 (4) Å and it exists in an E form. Intra-molecular C-H⋯O and C-H⋯N hydrogen bonds are observed between the benzene and 1,3,4-oxadiazole rings. The tert-butyl group is disordered over two sites, with occupancy factors of 0.78 (1) ...[more]

PMID: 21583567

Similar Datasets

5,5'-Di-4-pyridyl-2,2'-(p-phenyl-ene)di-1,3,4-oxadiazole.

Project description:In the crystal structure of the title compound, C(20)H(12)N(6)O(2), the mol-ecules are located on centres of inversion. The complete mol-ecule is almost planar, with a maximum deviation from the mean plane of 0.0657?(1)?Å for the O atom. In the crystal, mol-ecules are stacked into columns elongated in the a axis direction. The centroid-centroid distances between the aromatic rings of the mol-ecules within the columns are 3.6406?(1) and 3.6287?(2)?Å. Mol-ecules are additionally connected via weak inter-molecular C-H?N hydrogen bonding.

| S-EPMC2971886 | biostudies-other

6,6'-Di-tert-butyl-2,2'-[1,2-phenyl-ene-bis(nitrilo-methyl-idyne)]diphenol.

Project description:The mol-ecule of the title Schiff base compound, C(28)H(32)N(2)O(2), has a twisted geometry, the dihedral angles between the central benzene ring and the other two benzene rings being 29.12?(14) and 26.01?(14)°. Four intra-molecular C-H?O hydrogen bonds and two intra-molecular O-H?N hydrogen bonds stabilize the mol-ecular structure. In the crystal packing, mol-ecules are stacked along the a axis and stabilized by ?-? inter-actions [centroid-centroid distance = 3.6724?(17)?Å]. The crystal studied was found to be a non-merohedral twin, the refined ratio of twin components being 0.374?(5):0.626?(5).

| S-EPMC2972107 | biostudies-literature

3,3'-Di-tert-butyl-5,5'-dimethoxy-biphenyl-2,2'-diol.

Project description:The title compound, C(22)H(30)O(4), displays twofold rotational symmetry. The two benzene rings are almost perpendicular to each other, forming a dihedral angle of 89.8?(6)°. In the crystal, mol-ecules are linked into an extended one-dimensional chain structure via inter-molecular O-H?O hydrogen bonds.

| S-EPMC2969421 | biostudies-literature

3,3'-Dibromo-5,5'-di-tert-butyl-2,2'-dimethoxy-biphen-yl.

Project description:The title compound, C(22)H(28)Br(2)O(2), crystallizes in a staggered arrangement to minimize the inter-actions of its ortho substituents, with a dihedral angle of 84.2 (3)° between the two aromatic rings. Short C-H⋯O hydrogen-bonding inter-actions between meth-oxy groups result in a one-dimensional polymeric chain of mol-ecules lying parallel to the b axis. One tert-butyl group is disordered equally over two positions.

| S-EPMC2960332 | biostudies-literature

4,4'-Di-tert-butyl-2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol.

Project description:In the title compound, C25H36N2O2, the two tert-butyl-substituted benzene rings are inclined at an angle of 53.5?(3)° to one another. The imidazolidine ring has an envelope conformation with with one of the C atoms of the ethylene fragment as the flap. The structure displays two intra-molecular O-H?N hydrogen bonds that generate S(6) ring motifs. The crystal studied was a non-merohedral twin with a fractional contribution of 0.281(6) for the minor domain.

| S-EPMC3770425 | biostudies-literature

5,5'-Bis(naphthalen-2-yl)-2,2'-bi(1,3,4-oxadiazole).

Project description:The title mol-ecule, C(24)H(14)N(4)O(2), lies on an inversion centre and the asymmetric unit containg one half-mol-ecule. The naphthalene ring systems are twisted slightly with respect to the oxadiazole rings, making a dihedral angle of 1.36?(6)°. These mol-ecules are ?-stacked along the crystallographic a axis, with an inter-planar distance of 3.337?(1)?Å. Adjacent mol-ecules are slipped from the 'ideal' cofacial ?-stack in both the long and short mol-ecular axis (the long mol-ecular axis is defined as the line through the naphthalene C atom in the 6-position and the mol-ecular center, the short mol-ecular axis is in the mol-ecular plane perpendicular to it). The slip distance along the long mol-ecular axis (S(1)) is 7.064?(1)?Å, nearly a two-ring-length displacement. The side slip (S(2), along the short mol-ecular axis) is 1.159?(8)?Å.

| S-EPMC3239005 | biostudies-literature

Crystal structure of 5,5'-di-bromo-3,3'-di-tert-butyl-6,6'-di-methyl-biphenyl-2,2'-diol.

Project description:The whole mol-ecule of the title compound, C22H28Br2O2, is generated by twofold rotation symmetry. The dihedral angle of the biphenyl moiety is 85.05 (11)°. The hy-droxy groups show intra-molecular O-H⋯π inter-actions without any other hydrogen-bond acceptors. In the crystal, there are no other significant inter-molecular inter-actions present.

| S-EPMC4420096 | biostudies-literature

3,3'-Di-tert-butyl-1,1'-[1,3-phenyl-enebis(methyl-ene)]diurea.

Project description:The title compound, C(18)H(30)N(4)O(2), contains two tert-butyl urea groups, each connected to a benzene ring though a methyl-ene group. One of the groups occupies a position almost normal to the aromatic plane with a C-N-C-C torsion angle of -94.4?(4)°, while the other is considerably twisted from the ring with a C-N-C-C torsion angle of -136.1?(4)°. In the crystal, pairs of mol-ecules are connected to each other, forming centrosymmetric dimers in which two NH groups of one mol-ecule act as hydrogen-bond donors to one carbonyl O atom of the other mol-ecule. The dimers are linked into sheets parallel to (100) by N-H?O hydrogen bonds involving the remaining N-H and C=O groups.

| S-EPMC2983681 | biostudies-literature

Di-tert-butyl 2,2'-[9H-fluorene-9,9-diylbis(p-phenyl-ene-oxy)]diacetate.

Project description:In the title mol-ecule, C(37)H(38)O(6), the non-fused C atom belonging to the five-membered ring of the fluorene system is connected to two p-phenyl-ene rings, the rings opening up the C(ar-yl)-C-C(ar-yl) angle to 113.1?(1)°. The four-atom -O-CH(2)-C(=O)-O- chain between the p-phenyl-ene ring and the tert-butyl group assumes a more regular W-shaped conformation for one substituent [O-C-C-C torsion angle = 171.9?(2)°] but a less regular W-shaped conformation for the other [torsion angle = 147.4?(2)°].

| S-EPMC3006837 | biostudies-other

1,1'-Di-tert-butyl-2,2',3,3',4,4',5,5'-octa-ethyl-1,1'-bis-tannole.

Project description:The title compound, [Sn(2)(C(4)H(9))(2)(C(12)H(20))(2)], has two 1-stannacyclo-penta-diene skeletons related by inversion symmetry located at the mid-point of the Sn-Sn bond [2.7682 (2) Å]. Thus, the asymmetric unit comprises one half-mol-ecule. The planarity of the stannacyclo-penta-diene ring is illustrated by the dihedral angle of 0.3 (1)°, defined by the C(4) and C-Sn-C planes. To avoid steric repulsion, the two stannole rings are oriented in an anti fashion through the Sn-Sn bond. These structural features are similar to those of other bis-tannoles.

| S-EPMC3152095 | 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