Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Fluoro-4-nitro-phenyl 4-methyl-benzene-sulfonate.

ABSTRACT: In the title compound, C(13)H(10)FNO(5)S, the dihedral angle between the benzene rings is 47.63 (14)°. In the crystal, π-π stacking occurs between nearly parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.7806 (16) Å. Weak inter-molecular C-H⋯O hydrogen bonding is also present in the crystal structure.

SUBMITTER: Ang W

PROVIDER: S-EPMC3099963 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of 3,5-di-methyl-phenyl 2-nitro-benzene-sulfonate.

Project description:The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-di-methyl-phenol and 2-nitro-benzene-sulfonyl chloride. The aromatic rings attached to the SO3 group are oriented in a gauche fashion around the ester S-O bond, with a C-S-O-C torsion angle of 84.68 (11)°. The mol-ecules form centrosymmetric dimers via π-π stacking inter-actions between 3,5-di-methyl-phenyl groups (centroid-centroid distance = 3.709 Å). An inter-molecular S=O⋯N inter-action between the sulfonyl and nitro groups, with an O⋯N distance of 2.9840 (18) Å, organizes the dimers into columns extending along [011]. These columns are further assembled into (111) layers through C-H⋯O inter-actions.

| S-EPMC4555383 | biostudies-literature

4-(4-Cyano-2-fluoro-phen-oxy)phenyl 4-methyl-benzene-sulfonate.

Project description:The title compound, C(20)H(14)FNO(4)S, was synthesized from hydro-quinone, p-toluene-sulfonyl chloride and 3,4-difluoro-benzonitrile. A folded conformation is adopted by the crystal structure. Inter-molecular C-H?N hydrogen bonds form dimers arranged around inversion centers.

| S-EPMC2977414 | biostudies-literature

4-(3-Methyl-benzene-sulfonamido)-phenyl 3-methyl-benzene-sulfonate.

Project description:The complete mol-ecule of the title compound, C(20)H(19)NO(5)S(2), is generated by a crystallographic twofold axis and the O atom and N-H group attached to the central benzene ring are statistically disordered. The dihedral angle between the central and terminal benzene rings is 56.91 (5)° and that between the terminal benzene rings is 29.80 (5)°. In the crystal, N-H⋯O hydrogen bonding links the mol-ecules into sheets lying parallel to the ab plane.

| S-EPMC3274951 | biostudies-literature

3-Fluoro-anilinium 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title salt, C(6)H(7)FN(+)·C(7)H(7)O(3)S(-), the components are linked into chains along [010] via N-H⋯O hydrogen bonds. Further stabilization is is provided by weak π-π stacking inter-actions, with a centroid-centroid distance of 3.7156 (12) Å.

| S-EPMC3247338 | biostudies-literature

Crystal structure of 2,4-di-nitro-phenyl 4-methyl-benzene-sulfonate: a new polymorph.

Project description:The title compound, C13H10N2O7S, was synthesized via a nucleophilic substitution reaction between 2,4-di-nitro-phenol and p-toluene-sulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembu et al. (2003). Acta Cryst, E59, o378-380]. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C-O-S-C torsion angle of -62.0 (3)°. The supra-molecular features that contribute to the crystal stability are offset π-π [centroid-centroid distance = 3.729 (2) Å] and multiple C-H⋯O inter-actions.

| S-EPMC4555369 | biostudies-literature

4-(4-Fluoro-benzene-sulfonamido)-phenyl 4-fluoro-benzene-sulfonate.

Project description:In the title compound, C(18)H(13)F(2)NO(5)S(2), the complete mol-ecule is generated by a crystallographic inversion centre, and the O atom and the N-H group attached to the central ring are statistically disordered. The dihedral angle between the central and terminal benzene rings is 64.03?(6)°. In the crystal, N-H?O, C-H?F and C-H?O inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC3344047 | biostudies-other

1-(4-Methyl-phen-yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro-benzene-sulfonate.

Project description:In the title mol-ecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018?Å) and forms dihedral angles of 21.45?(10) and 6.96?(10)° with the N- and C-bound benzene rings, respectively. Supra-molecular layers in the bc plane are formed in the crystal via C-H?O and ?-? inter-actions involving the sulfonamide benzene ring inter-acting with the N- and C-bound benzene rings [centroid-centroid distances = 3.790?(2) and 3.730?(2)?Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%.

| S-EPMC3344041 | biostudies-literature

4-Nitro-phenyl 4-bromo-benzene-sulfonate.

Project description:In the title mol-ecule, C(12)H(8)BrNO(5)S, the dihedral angle between the two benzene rings is 30.02?(7)°. The crystal structure is stabilized by weak C-H?O inter-actions.

| S-EPMC2971087 | biostudies-other

2-Hy-droxy-ethanaminium 2-methyl-5-nitro-benzene-sulfonate.

Project description:In the crystal structure of the title salt, C(2)H(8)NO(+)·C(7)H(6)NO(5)S(-), the cations and anions are linked together by N-H⋯O and O-H⋯O hydrogen bonds, forming layers parallel to (100). The plane of nitro group is skew with respect to the plane of benzene ring, making a dihedral angle of 17.5 (2)°.

| S-EPMC3435832 | biostudies-literature

2-[(Di-methyl-phenyl-phosphanyl-idene)aza-nium-yl]-5-methyl-benzene-sulfonate benzene monosolvate.

Project description:The title compound, C15H18NO3PS·C6H6, is a rare example of a crystallographically characterized exocyclic phosphiniminium-arene-sulfonate zwitterion, which crystallises as its benzene solvate. The crystal structure shows that the N atom is protonated and that the iminium H atom forms both intra- and inter-molecular hydrogen bonds to the single-bonded sulfonate O atom in an R 2 (2)(4) graph-set motif. The dihedral angle between the aromatic rings in the main molecule is 89.49 (8)°.

| S-EPMC3685103 | 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