Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Nitro-p-phenyl-ene bis-(toluene-sulfonate).

ABSTRACT: In the mol-ecule of the title compound, C(20)H(17)NO(8)S(2), the two toluene rings are oriented at a dihedral angle of 3.65?(4)°, while the nitrophenyl ring is oriented at dihedral angles of 44.39?(3) and 47.44?(3)° with respect to the toluene rings. An intra-molecular C-H?O hydrogen bond results in the formation of a five-membered ring, which adopts an envelope conformation. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules. There is a ?-? contact between the toluene rings [centroid-centroid distance = 4.035?(1)?Å].

SUBMITTER: Ji X

PROVIDER: S-EPMC2960664 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Nitro-p-phenyl-ene bis-(toluene-sulfonate).

Ji Xiujie X Cheng Bowen B Song Jun J Liu Chao C

Acta crystallographica. Section E, Structure reports online 20080823 Pt 9

In the mol-ecule of the title compound, C(20)H(17)NO(8)S(2), the two toluene rings are oriented at a dihedral angle of 3.65 (4)°, while the nitrophenyl ring is oriented at dihedral angles of 44.39 (3) and 47.44 (3)° with respect to the toluene rings. An intra-molecular C-H⋯O hydrogen bond results in the formation of a five-membered ring, which adopts an envelope conformation. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules. There is a π-π contact between the to ...[more]

PMID: 21201792

Similar Datasets

2-Nitro-p-phenyl-ene dibenzene-sulfonate.

Project description:In the title compound, C(18)H(13)NO(8)S(2), the nitro-phenyl ring forms dihedral angles of 46.67 (7) and 75.40 (6)° with the phenyl rings. The nitro group makes a dihedral angle of 26.13 (8)° with the attached ring. The crystal packing is stabilized by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2979987 | biostudies-literature

6-Formyl-2-meth-oxy-3-nitro-phenyl 4-toluene-sulfonate.

Project description:In the title compound, C(15)H(13)NO(7)S, the inter-planar angle between the two aromatic rings is 26.04?(3)°. The crystal structure is stabilized by C-H?O interactions.

| S-EPMC2959389 | biostudies-literature

Cinnarizinium bis-(p-toluene-sulfonate) dihydrate.

Project description:THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 1-benzhydryl-4-cinnamylpiperazine-1,4-diium bis-(p-toluene-sulfonate) dihydrate], C26H30N2 (2+)·2C7H7O3S(-)·2H2O, consists of a diprotonated cinnarizinium cation hydrogen bonded through two water mol-ecules to two independent p-toluene-sulfonate anions, one which is disordered over two sets of sites in a 0.793 (3):0.207 (3) ratio. In the cation, the piperazine ring adopts a chair configuration and contains two positively charged N atoms with quarternery character. The dihedral angle between the two benzene rings in the benzhydr-yl group is 71.8 (1)°. The benzene ring flanked opposite the piperazine ring is twisted by 75.9 (9) and 8.8 (3)° from these two benzene rings. In the crystal, the [N-H⋯Owater-H⋯O( S)]2 hydrogen-bonded asymmetric unit is connected by further O-H⋯O hydrogen bonds linking the components into chains along [100].

| S-EPMC3629520 | biostudies-literature

2,2'-(p-Phenyl-ene)bis-(4,5-dihydro-1H-imidazol-3-ium) bis-(3-nitro-benzoate).

Project description:In the title compound, C(12)H(16)N(4) (+)·2C(7)H(4)NO(4) (-), the complete 2,2'-(p-phenyl-ene)bis-(4,5-dihydro-1H-imidazol-3-ium) (bib) dication is generated by crystallographic inversion symmetry. The bib cations reside on crystallographic inversion centers, which coincide with the centroids of the respective benzene rings. In the cation, the imidazole ring adopts an envelop conformation with the flap atom displaced by 0.082 (3) Å from the plane through the other ring atoms. In the crystal, the cations and anions are linked through inter-molecular N-H⋯O hydrogen bonds, forming chains running along the a axis. C-H⋯O inter-actions also occur. Weak π-π contacts between the imidazole rings of bib and between the benzene rings of NB [centroid-centroid distances = 3.501 (1) and 3.281 (2) Å, respectively] may further stabilize the structure.

| S-EPMC3051745 | biostudies-literature

Bis(4-nitro-phen-yl) 1,3-phenyl-ene-dimethyl-ene dicarbonate.

Project description:In the title mol-ecule, C(22)H(16)N(2)O(10), the dihedral angles between the benzene rings of the 4-nitro-phenyl groups and the central benzene ring are 32.7?(1) and 34.7?(1)°, while the dihedral angle between the two benzene rings of the 4-nitro-phenyl groups is 3.6?(2)°. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into centrosymmetric dimers.

| S-EPMC2960894 | biostudies-other

4-Nitro-phenyl naphthalene-1-sulfonate.

Project description:In the crystal structure of the title compound, C(16)H(11)NO(5)S, the plane of the naphthalene ring system forms a dihedral angle of 63.39 (8)° with the benzene ring. The nitro group makes a dihedral angle of 10.73 (16)° with the benzene ring. Weak intra- and inter-molecular C-H⋯O inter-actions are observed.

| S-EPMC2960515 | biostudies-literature

4-Nitro-anilinium p-toluene-sulfonate.

Project description:In the cation of the title salt, C(6)H(7)N(2)O(2) (+)·C(7)H(7)O(3)S(-), the benzene ring makes a dihedral angle of 10.2?(2)° with the nitro group. In the crystal, the cations and anions are linked by weak N-H?O hydrogen bonds, forming a layer parallel to the ac plane. A weak C-H?O inter-action and ?-? inter-actions [centroid-centroid distances of 3.738?(3) and 3.748?(3)?Å] also observed within the layer.

| S-EPMC3470406 | biostudies-other

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

Bis(carboxy-meth-yl)ammonium 4-toluene-sulfonate.

Project description:The imino-diacetic acid component of the title salt, C(4)H(8)NO(4) (+)·C(7)H(7)SO(3) (-), is protonated at the N atom. The cation uses the ammonium group to form hydrogen bonds to the O atoms of two adjacent sulfonate groups. In addition, the carboxylic acid portions of the cation form hydrogen bonds to the sulfonate groups. The hydrogen-bonding inter-actions give rise to a layer structure.

| S-EPMC2960710 | 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