Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2E,2'E)-1,1'-Bis(6-chloro-2-methyl-4-phenyl-quinolin-3-yl)-3,3'-(1,4-phenyl-ene)diprop-2-en-1-one ethyl acetate disolvate.

ABSTRACT: In the title solvate, C44H30Cl2N2O2·2C4H8O2, the complete polycyclic mol-ecule is generated by inversion symmetry. The dihedral angle between the quinolyl ring system (Q; r.m.s. deviation = 0.020?Å) and the pendant phenyl ring is 78.80?(6)°; the dihedral angle between Q and the central benzene ring is 85.92?(7)°. In the crystal, the components are linked by C-H?O and C-H?? inter-actions, generating (110) layers. Weak aromatic ?-? stacking [centroid-centroid distances = 3.7025?(11) and 3.8124?(10)?Å] is also observed.

SUBMITTER: Kedjadja A

PROVIDER: S-EPMC3588301 | biostudies-other | 2013 Jan

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(2E,2'E)-1,1'-Bis(6-chloro-2-methyl-4-phenyl-quinolin-3-yl)-3,3'-(1,4-phenyl-ene)diprop-2-en-1-one ethyl acetate disolvate.

Kedjadja Allaoua A Merdes Rachid R Bouacida Sofiane S Roisnel Thierry T Belfaitah Ali A

Acta crystallographica. Section E, Structure reports online 20121208 Pt 1

In the title solvate, C44H30Cl2N2O2·2C4H8O2, the complete polycyclic mol-ecule is generated by inversion symmetry. The dihedral angle between the quinolyl ring system (Q; r.m.s. deviation = 0.020 Å) and the pendant phenyl ring is 78.80 (6)°; the dihedral angle between Q and the central benzene ring is 85.92 (7)°. In the crystal, the components are linked by C-H⋯O and C-H⋯π inter-actions, generating (110) layers. Weak aromatic π-π stacking [centroid-centroid distances = 3.7025 (11) and 3.8124 (10 ...[more]

PMID: 23476424

Similar Datasets

(2E,2'E)-1,1'-Bis(2,5-dimethyl-3-thien-yl)-3,3'-(p-phenyl-ene)diprop-2-en-1-one.

Project description:In the title bis-chalcone, C(24)H(22)O(2)S(2), the -C(O)CH=CH-C(6)H(4)-CH=CHC(O)- portion is planar (r.m.s. deviation = 0.04 Å); one thienyl ring is aligned at 8.8 (1)° with respect to this fragment, whereas the other is aligned at 21.3 (1)°.

| S-EPMC2977489 | biostudies-literature

3,3'-Bis(quinolin-8-yl)-1,1'-[4,4'-methyl-enebis(4,1-phenyl-ene)]diurea.

Project description:The title compound, C(33)H(26)N(6)O(2), contains two 3-(quinolin-8-yl)urea groups linked to a diphenyl-methane. The asymmetric unit contains two mol-ecules, A and B. Each quinoline plane is essentially parallel to the attached urea unit [dihedral angles = 8.97?(18) and 8.81?(19) in molecule A and 18.47?(18) and 4.09?(19)° in molecule B]. The two benzene rings are twisted, making dihedral angles of 81.36?(8)° in A and 87.20?(9)° in B. The molecular structures are stabilized by intramolecular N-H?N hydrogen bonds. In the crystal, each urea O atom is involved in two N-H?O hydrogen bonds, generating two inter-penetrating three-dimensional sets of mol-ecules.

| S-EPMC3254500 | biostudies-literature

3,3'-Diethyl-1,1'-(1,4-phenyl-ene-dimethyl-ene)diimidazol-3-ium bis-(hexa-fluoro-phosphate).

Project description:In the title mol-ecular salt, C(18)H(24)N(4) (2+)·2PF(6) (-), the complete dication is generated by a crystallographic inversion centre. The central benzene ring makes a dihedral angle of 77.19 (9)° with each of the imidazole rings. In the crystal, C-H⋯F inter-actions link the cations and anions into layers lying parallel to the bc plane. The hexa-fluoro-phosphate anion is disordered over two sets of sites in a 0.520 (11):0.480 (11) ratio.

| S-EPMC3394059 | biostudies-literature

3,3'-Diphenyl-1,1'-[2,2'-oxybis(2,1-phenyl-ene)]diurea N,N-dimethyl-formamide disolvate.

Project description:In the structure of the title compound, C(26)H(22)N(4)O(3)·2C(3)H(7)NO, one of the DMF solvent mol-ecules is disordered over two sets of positions in a 0.5:0.5 ratio. In the 1,1'-[2,2'-oxybis(2,1-phenyl-ene)]bis-(3-phenyl-urea) mol-ecule, the two diphenyl-urea segments are linked via an ether O atom and are inclined at an angle of 53.80 (4)° to one another. In the crystal structure, classical N-H⋯O hydrogen bonds link each mol-ecule to two DMF solvent mol-ecules and these aggregates form columns down a through C-H⋯π inter-actions. Additional C-H⋯O inter-actions link the main mol-ecule and the solvent mol-ecules, forming columns of independent zigzag chains along b.

| S-EPMC2915353 | biostudies-literature

3,3'-Bis(4-nitro-phen-yl)-1,1'-(p-phenyl-ene)dithio-urea dimethyl sulfoxide disolvate.

Project description:The asymmetric unit of the title compound, C(22)H(16)N(6)O(6)S(2)·2C(2)H(6)OS, consists of one half-mol-ecule of the centrosymmetric thiourea derivative and one molecule of dimethyl sulfoxide (DMSO). The carbonyl group forms an intra-molecular hydrogen bond with the NH group, creating a six-membered (C-N-C-N-H⋯O) ring. Two other N-H⋯O hydro-gen bonds link one mol-ecule of the thio-urea to two mol-ecules of DMSO.

| S-EPMC2961527 | biostudies-literature

1,1'-{[1,4-Phenyl-enebis(methyl-ene)]bis-(-oxy)bis-(4,1-phenyl-ene)}diethanone.

Project description:The centroid of the central aromatic ring of the title mol-ecule, C(24)H(22)O(4), is located on an inversion center. The dihedral angle between the central and terminal benzene rings is 75.00 (7)°. In the crystal, mol-ecules are linked through C-H⋯O hydrogen bonds into chains along [121]. The chains are connected into layers via C-H⋯π inter-actions.

| S-EPMC3238835 | biostudies-literature

1,1'-{[1,4-Phenyl-enebis(methyl-ene)]bis-(-oxy)bis-(3,1-phenyl-ene)}diethanone.

Project description:In the title compound, C(24)H(22)O(4), the centroid of the central benzene ring lies on a special position of 2/m site symmetry, while the terminal aromatic rings are located on a mirror plane. The central and terminal benzene rings are perpendic-ular to each other. In the crystal, the mol-ecules are connected via C-H⋯O hydrogen bonds into a three-dimensional polymeric structure. The network is further consolidated by a C-H⋯π inter-action.

| S-EPMC3238815 | biostudies-literature

Poly[[[μ-3,3'-(dimethyl-silanedi-yl)dibenzoato][μ-1,1'-(1,4-phenyl-ene)di-1H-imidazole]-zinc] monohydrate].

Project description:The asymmetric unit of the title compound, {[Zn(C₁₆H₁₆O₄Si)(C₁₂H₁₀N₄)]·H(2)O}(n), consists of one Zn(II) ion, two half 3,3'-(dimethyl-silanedi-yl)dibenzoate ligands and two half 1,1'-(1,4-phenyl-ene)di-1H-imidazole ligands. The Zn(II) ion is four-coordinated by two O atoms from two carboxlate ligands, two N atoms from two imidazole ligands. Two Zn(II) ions are bridged by two carboxyl-ate groups in chelating mode, generating a binuclear secondary building unit (SBU), which is further coordinated by two N atoms from two imidazole ligands in monodentate mode. Thus, the binuclear SBUs are further bridged by imidazole ligands in two different directions, giving rise to a chain. The water solvent mol-ecules are hydrogen bonded within the chain along the c axis.

| S-EPMC3393147 | biostudies-literature

1,1'-{2,2'-[1,4-Phenyl-enebis(methyl-ene)]bis-(-oxy)bis-(2,1-phenyl-ene)}diethanone.

Project description:The asymmetric unit of the title compound, C(24)H(22)O(4), contains one half-mol-ecule, the other half being generated by a crystallographic center of inversion. The central benzene ring makes a dihedral angle of 72.49 (5)° with the terminal benzene ring. In the crystal, adjacent mol-ecules are linked through C-H⋯O inter-actions, forming a sheet structure parallel to the bc plane. The sheets are stacked along the a axis via π-π inter-actions formed between the terminal benzene rings [centroid-centroid separation = 3.7276 (6) Å].

| S-EPMC3247415 | 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

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