Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Dong WK

PROVIDER: S-EPMC2961527 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Dong Wen-Kui WK Yan Hai-Bo HB Chai Lan-Qin LQ Lv Zhong-Wu ZW Zhao Chun-Yu CY

Acta crystallographica. Section E, Structure reports online 20080517 Pt 6

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. ...[more]

PMID: 21202611

Similar Datasets

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

3,3'-Bis(3,4,5-trimethoxy-benzo-yl)-1,1'-(o-phenyl-ene)dithio-urea ethanol solvate.

Project description:In the mol-ecule of the title compound, C(28)H(30)N(4)O(8)S(2)·C(2)H(6)O, the benzene ring is oriented at dihedral angles of 38.50?(6) and 5.68?(5)° with respect to the trimethoxy-phenyl rings, while the two trimethoxy-phenyl rings are oriented at a dihedral angle of 44.18?(5)°. Intra-molecular N-H?O and N-H?S hydrogen bonds result in the formation of non-planar six-, seven- and eight-membered rings. The twisting modes of the two side arms are different [C-N-C-O and C-N-C-N torsion angles = 0.1?(3) and 11.8?(3)°, respectively, in one arm, and 4.6?(3) and -11.5?(3)° in the other]. In the crystal structure, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2962238 | biostudies-literature

3,3'-Di-2-naphthoyl-1,1'-(o-phenyl-ene)dithio-urea.

Project description:In the mol-ecule of the title compound, C(30)H(22)N(4)O(2)S(2), the central benzene ring is oriented at dihedral angles of 63.83?(3) and 1.37?(3)° with respect to the naphthalene ring systems, while the two naphthalene ring systems are oriented at a dihedral angle of 62.78?(3)°. Intra-molecular N-H?O and N-H?N hydrogen bonds result in the formation of one five- and two six-membered rings. The twisting modes of the two side arms are different [C-N-C-O and C-N-C-N torsion angles = 11.1?(4) and 1.5?(3)°, respectively, in one arm, and -2.2?(4) and 0.8?(3)° in the other arm]. In the crystal structure, inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. There is a C-H?? contact between the naphthalene rings and ?-? contacts between the naphthalene rings and the naphthalene and benzene rings [centroid-centroid distances = 3.651?(1), 3.828?(1), 3.811?(2) and 3.786?(1)?Å].

| S-EPMC2960656 | 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'-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?? 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'-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'-Di-n-butyl-1,1'-(p-phenyl-ene-dimethyl-ene)diimidazolium bis-(hexa-fluoro-phosphate).

Project description:The asymmetric unit of the title N-heterocyclic carbene compound, C(22)H(32)N(4) (2+)·2PF(6) (-), consists of one half of the N-heterocyclic carbene dication and one hexa-fluoro-phosphate anion. The dication lies across a crystallographic inversion center. The imidazole ring is twisted away from the central benzene ring, making a dihedral angle of 76.23 (6)°. The hexa-fluoro-phosphate anions link the cations into a three-dimensional network via inter-molecular C-H⋯F hydrogen bonds. A weak C-H⋯π inter-action further stabilizes the crystal structure.

| S-EPMC2983963 | biostudies-literature

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'-Dimethyl-1,1'-(methyl-enedi-p-phenyl-ene)diimidazolium bis-(hexa-fluoro-phosphate).

Project description:The title N-heterocyclic carbene compound, C(21)H(22)N(4) (2+)·2PF(6) (-), crystallizes as an inversion twin. There are two independent N-heterocyclic carbene dications (A and B) and four independent hexa-fluoro-phosphate anions in the asymmetric unit. The cations are L-shaped with the benzene rings being inclined to one another by 88.82 (16)° in cation A and 87.03 (16)° in cation B. The imidazole rings make dihedral angles of 35.7 (2) and 32.83 (18)° with the attached benzene rings in cation A, and 30.14 (19) and 31.96 (18)° in cation B. In the crystal, the cations are linked via C-H⋯F hydrogen bonds, forming a three-dimensional network. π-π inter-actions involving the benzene and imidazole rings [centroid-centroid distances = 3.602 (2) and 3.723 (2) Å] and C-H⋯π inter-actions are also present.

| S-EPMC3007944 | biostudies-literature

3,3'-Dimethyl-1,1'-ethyl-ene-diimidazolium dibromide.

Project description:The title compound, C(10)H(16)Br(2)N(4), was synthesized by the reaction of 1-methyl-imidazole and 1,2-dibromo-ethane in toluene. The complete dication is generated by a crystallographic inversion centre situated at the mid-point of the ethane C-C bond. In the crystal structure, weak inter-molecular C-H?Br inter-actions link the mol-ecules into chains along the b axis and an intramolecular C-H?Br close contact is also present.

| S-EPMC2970242 | 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