Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,3'-Dibenzoyl-1,1'-(butane-1,4-diyl)-dithio-urea.

ABSTRACT: In the centrosymmetric title compound, C(20)H(22)N(4)O(2)S(2), the carbonyl group forms an intra-molecular hydrogen bond with the NH group attached to the butanediyl linker, resulting in a six-membered ring. There are also inter-molecular C-H?S inter-actions in the crystal structure, and ?-? inter-actions between phenyl groups [2.425?(3)?Å].

SUBMITTER: Ding YJ

PROVIDER: S-EPMC2961008 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

3,3'-Dibenzoyl-1,1'-(butane-1,4-diyl)-dithio-urea.

Ding Yu-Jie YJ Chang Xi-Bin XB Yang Xiao-Qing XQ Dong Wen-Kui WK

Acta crystallographica. Section E, Structure reports online 20080305 Pt 4

In the centrosymmetric title compound, C(20)H(22)N(4)O(2)S(2), the carbonyl group forms an intra-molecular hydrogen bond with the NH group attached to the butanediyl linker, resulting in a six-membered ring. There are also inter-molecular C-H⋯S inter-actions in the crystal structure, and π-π inter-actions between phenyl groups [2.425 (3) Å]. ...[more]

PMID: 21202055

Similar Datasets

3,3'-Diphenyl-1,1'-(butane-1,4-di-yl)dithio-urea.

Project description:The asymmetric unit of the title compound, C(18)H(22)N(4)S(2), contains one half-mol-ecule, the complete mol-ecule being generated by crystallographic inversion symmetry. The crystal structure features two inter-molecular N-H?S hydrogen-bonding inter-actions, the first generating an infinite chain along the b axis and the second an infinite chain along the a axis, together forming an inter-locking structure.

| S-EPMC3200795 | biostudies-literature

3,3'-Dibenzoyl-1,1'-(3,6-dioxaoctane-1,8-di-yl)dithio-urea.

Project description:In the mol-ecule of the title compound, C(22)H(26)N(4)O(4)S(2), the central O-CH(2)-CH(2)-O chain adopts a synclinal conformation [torsion angle = 65.0?(2)°]. The crystal structure is stabilized by intra-molecular N-H?O=C and inter-molecular N-H?O-C hydrogen bonds.

| S-EPMC2968616 | biostudies-literature

3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-di-yl)-dithio-urea.

Project description:In the title compound, C(32)H(30)N(4)O(2)S(2), the carbonyl and thio-carbonyl groups are found in a rare synclinal conformation, with an S-C?C-O pseudo-torsion angle of 62.6?(2)°. The mol-ecule has C(i) = S(2) point-group symmetry with a crystallographic center of inversion located in the middle of the ethyl-ene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767?(2)?Å], so stacking inter-actions are extremely weak. Mol-ecules are joined by bifurcated hydrogen bonds (N-H?O and N-H?S), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimensional structure. The dependency between the S?O distance and the improper S=C?C=O torsion angle based on 739 structures containing the CC(=O)NC(=S)N moiety is discussed.

| S-EPMC3295418 | biostudies-other

1,1'-Diphenyl-3,3'-(p-phenyl-enedicarbon-yl)dithio-urea.

Project description:The mol-ecule of the title compound, C(22)H(18)N(4)O(2)S(2), lies across a crystallographic inversion centre. The central benzene ring forms dihedral angles of 29.39?(9) and 79.11?(12)°, respectively, with the thio-urea unit and the terminal phenyl ring. Intra-molecular N-H?O hydrogen bonds generate two S(6) ring motifs. In the crystal, mol-ecules are linked into chains along [10] by inter-molecular N-H?S hydrogen bonds.

| S-EPMC2979780 | biostudies-literature

3,3'-(Butane-1,4-di-yl)diimidazole-1,1'-diium bis-(triiodide).

Project description:The cations and anions of the salt, C(10)H(16)N(4) (2+)·2I(3) (-), are linked by N-H?I hydrogen bonds and ?-? stacking inter-actions(with interplanar distances of 3.575 and 3.528?Å) into a three-dimensional supra-molecular network. The asymmetric unit contains two anions and two half-cations; each cation is centrosymmetric.

| S-EPMC2962153 | biostudies-literature

[1,1-(Butane-1,4-diyl)-2,3-dicyclohexylguanidinato]dimethylaluminum(III).

Project description:In the crystal structure of the title complex, [Al(CH(3))(2)(C(17)H(30)N(3))], the Al(III) cation is coordinated by two methyl ligands and two N atoms from the guanidinato ligand in a distorted tetra-hedral geometry. The dihedral angle between the CN(2) and AlC(2) planes is 85.37?(2)°. The two N atoms of the guanidinato ligand exhibit an almost uniform affinity to the metal atom.

| S-EPMC3011549 | biostudies-other

3,3'-Dibutanoyl-1,1'-(o-phenyl-ene)dithio-urea.

Project description:The mol-ecular conformation of the title compound, C(16)H(22)N(4)O(2)S(2), is stabilized by two intramolecular N-H?O hydrogen bonds. The crystal packing shows N-H?O and N-H?S hydrogen bonds.

| S-EPMC2979833 | biostudies-other

2,2'-{1,1'-[Butane-1,4-diyl-bis(oxy-nitrilo)]di-ethylidyne}di-1-naphthol.

Project description:The title compound, C(28)H(28)N(2)O(4), was synthesized by the reaction of 2-acetyl-1-naphthol with 1,4-bis-(amino-oxy)butane in ethanol. The molecule, which lies about an inversion centre, adopts a linear structure, in which the oxime groups and naphthalene ring systems assume an anti conformation. The intra-molecular inter-planar distance between parallel naphthalene rings is 1.054?(3)?Å. Intra-molecular O-H?N hydrogen bonds are formed between the oxime nitro-gen and hydr-oxy groups.

| S-EPMC2969537 | biostudies-literature

1,1'-(Butane-1,4-di-yl)diimidazole-3,3'-diium tetra-chloridozincate(II) dihydrate.

Project description:In the title compound, (C(10)H(16)N(4))[ZnCl(4)]·2H(2)O, the cation lies abouton a center of inversion and the anion about a twofold rotation axis. The Zn(II) atom is four-coordinate in a tetra-hedral environment. The cations, anions and water mol-ecules are linked by N-H?O, N-H?Cl and O-H?Cl hydrogen bonds into a two-dimensional network.

| S-EPMC2961250 | biostudies-literature

3,3'-Dimethyl-1,1'-(butane-1,4-di-yl)diimidazolium bis-(tetra-fluoro-borate).

Project description:The title compound, C(12)H(20)N(4) (2+)·2BF(4) (-), was prepared by the anion exchange of a dibromide ionic liquid with sodium tetra-fluoro-borate. The asymmetric unit contains one half of the imidazolium cation, which lies about an inversion centre at the mid-point of the central C-C bond of the linking butyl chain. The two planar imidazole rings (r.m.s. deviation = 0.0013?Å) are strictly parallel and separated by 2.625?(7)?Å [vertical distance between the centroids of two imidazole rings], giving the mol-ecule a stepped appearance. In the crystal structure, inter-molecular C-H?F hydrogen bonds link the cations and anions, generating a three-dimensional network.

| S-EPMC2979393 | 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