Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Bromo-styr-yl)-1-methylpyridinium tosyl-ate.

ABSTRACT: In the cation of the title compound, C14H13BrN(+)·C7H7O3S(-), the dihedral angle between the benzene and pyridine rings is 8.34?(11)°. The Br atom is disordered over two positions with site occupancies of 0.74?(2) and 0.26?(2). The mol-ecular structure is stabilized by a weak intra-molecular C-H?O inter-actions. The crystal structure exhibits weak C-H?O and ?-? [centroid-centroid distance = 3.7466?(17)?Å] inter-actions, forming a three dimensional network.

SUBMITTER: Kumar MK

PROVIDER: S-EPMC3648231 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(4-Bromo-styr-yl)-1-methylpyridinium tosyl-ate.

Kumar M Krishna MK Sudhahar S S Sornamurthy B M BM Chakkaravarthi G G Kumar R Mohan RM

Acta crystallographica. Section E, Structure reports online 20130410 Pt 5

In the cation of the title compound, C14H13BrN(+)·C7H7O3S(-), the dihedral angle between the benzene and pyridine rings is 8.34 (11)°. The Br atom is disordered over two positions with site occupancies of 0.74 (2) and 0.26 (2). The mol-ecular structure is stabilized by a weak intra-molecular C-H⋯O inter-actions. The crystal structure exhibits weak C-H⋯O and π-π [centroid-centroid distance = 3.7466 (17) Å] inter-actions, forming a three dimensional network. ...[more]

PMID: 23723851

Similar Datasets

4-(3-Eth-oxy-4-hydroxy-styr-yl)-1-methyl-pyridinium tosyl-ate monohydrate.

Project description:In the title compound, C(16)H(18)NO(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, the dihedral angle between the pyridyl and benzene rings of the pyridinium cation is 0.2 (1)°. The benzene ring of the tosyl-ate anion makes a dihedral angle of 4.8 (2)° with the best mean plane of the pyridinium cation. The pyridinium cation and the tosyl-ate anion are hydrogen bonded to the water mol-ecule, and the crystal packing is further stabilized by inter-molecular C-H⋯O and π-π inter-actions [centroid-centroid separations of 3.648 (3) and 3.594 (2) Å.

| S-EPMC2967981 | biostudies-literature

(25R)-6?-Hy-droxy-5?-spiro-stan-3?-yl tosyl-ate.

Project description:The title steroid, C34H50O6S, is an inter-mediate on the synthetic route between diosgenin and brassinosteroids, which possess the A ring modified with the 2?,3?-diol functionality. The polycyclic spiro-stan system has the expected conformation, with six-membered rings adopting chair forms and the five-membered rings envelope forms (flap atoms are the methine C atom in the C/D-ring junction and the spiro C atom connecting rings E and F). The 3?-tosyl-ate group is oriented in such a way that S=O bonds are engaged in inter-molecular hydrogen bonds with O-H and C-H donors. Chains of mol-ecules are formed along [100] via O-H?O hydrogen bonds, and secondary weak C-H?O inter-actions connect two neighbouring chains in the [001] direction.

| S-EPMC3589000 | biostudies-literature

Crystal structure of 4,6-bis-[(E)-4-bromo-styr-yl]-2-(butyl-sulfan-yl)pyrimidine.

Project description:In the title compound, C24H22Br2N2S, the dihedral angles between the central pyrimidine ring and the pendant bromo-benzene rings are 11.02?(11) and 13.20?(12)°. The butyl side chain adopts a gauche conformation [C-C-C-C = -67.4?(4)°]. In the crystal, weak aromatic ?-? stacking is observed between the pyrimidine ring and one of the benzene rings [centroid-centroid separation = 3.6718?(17)?Å].

| S-EPMC4257452 | biostudies-literature

(E)-2-Bromo-1-[2-(2-nitro-styr-yl)-1-phenyl-sulfonyl-1H-indol-3-yl]ethanone.

Project description:In the title compound C24H17BrN2O5S, the phenyl ring makes dihedral angles of 85.4?(2) and 8.8?(2)° with the indole ring system and the nitro-benzene ring, respectively, while the indole ring system and nitrobenzene ring make a dihedral angle of 80.1?(2)°. In the crystal, weak C-H?O inter-actions link the mol-ecules, forming a two-dimensional network parallel to the bc plane.

| S-EPMC3998311 | biostudies-literature

Crystal structures of 4-bromo-2-formyl-1-tosyl-1H-pyrrole, (E)-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1H-pyrrole and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one.

Project description:The crystal structures of three inter-mediate compounds in the synthesis of 8-bromo-2,3,4,5-tetra-hydro-1,3,3-tri-methyl-dipyrrin are reported; 4-bromo-2-formyl-1-tosyl-1H-pyrrole, C12H10BrNO3S, (E)-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1H-pyrrole, C13H11BrN2O4S, and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one, C19H23BrN2O5S. The compounds show multitudinous inter-molecular C-H⋯O inter-actions, with bond distances and angle consistent in the series and within expectations, as well as varied packing types. The merits of collecting data beyond the standard resolution usually reported for small mol-ecules are discussed.

| S-EPMC8025855 | biostudies-literature

Betulin 3,28-di-O-tosyl-ate.

Project description:The title compound, C44H62O6S2 {systematic name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-penta-methyl-1-(prop-1-en-2-yl)-3a-[(tos-yloxy)meth-yl]icosa-hydro-1H-cyclo-penta-[a]chrysen-9-yl 4-methyl-benzene-sulfonate}, was obtained by tosyl-ation of naturally occurring betulin. All the cyclo-hexane rings adopt chair conformations and the cyclo-pentane ring adopts a twisted envelope conformation, with the C atom bearing the tosyl-methyl substituent forming the flap. In the crystal, mol-ecules form a three-dimensional network through multiple weak C-H?O hydrogen bonds.

| S-EPMC4158509 | biostudies-literature

2-[(E)-2-(4-Hy-droxy-3-meth-oxy-phen-yl)ethen-yl]-1-methylpyridinium 4-bromo-benzene-sulfonate monohydrate.

Project description:The title salt crystallized as the monohydrate C15H16NO2 (+)·C6H4BrSO3 (-)·H2O. The cation exists in an E conformation with respect to the ethynyl bond and is essentially planar, with a dihedral angle of 6.52 (14)° between the pyridinium and the benzene rings. The hy-droxy and meth-oxy substituents are coplanar with the benzene ring to which they are attached, with an r.m.s. deviation of 0.0116 (3) Å for the nine non-H atoms [Cmeth-yl-O-C-C torsion angle = -0.8 (4)°]. In the crystal, the cations and anions are stacked by π-π inter-actions, with centroid-centroid distances of 3.7818 (19) and 3.9004 (17) Å. The cations, anions and water mol-ecules are linked by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3885091 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl anthracene-9-carboxyl-ate.

Project description:In the title compound, C(23)H(15)BrO(3), the anthracene ring system is essentially planar [maximum deviation = 0.29?(2)?Å] and makes a dihedral angle of 5.74?(8)° with the mean plane of the bromo-substituted benzene ring. An intra-molecular C-H?O hydrogen bond generates an S(9) ring motif. In the crystal, mol-ecules are linked by C-H?O inter-actions, forming a two-dimensional network parallel to the ac plane. ?-? stacking inter-actions are observed between benzene rings [centroid-centroid distances = 3.5949?(14) and 3.5960?(13)?Å].

| S-EPMC3379439 | biostudies-literature

Ethyl (3E)-3-[2-(4-bromo-phenyl-sulfon-yl)hydrazin-1-yl-idene]butano-ate.

Project description:The asymmetric unit of title compound, C(12)H(15)BrN(2)O(4)S, contains two mol-ecules (A and B), with slightly different conformations: the bromo-phenyl rings and the SO(2) planes of the sulfonyl groups are oriented at dihedral angles of 50.2?(2) (mol-ecule A) and 58.24?(7)° (mol-ecule B), and the ethyl acetate groups make dihedral angles of 63.99?(19)° (A) and 65.35?(16)° (B) with their bromo-phenyl groups. In the crystal, both mol-ecules exist as inversion dimers linked by pairs of N-H?O hydrogen bonds, which generate R(2) (2)(14) loops. The dimers are linked by C-H?O inter-actions.

| S-EPMC3379222 | biostudies-literature

trans-4-Nitro-phenyl 4-(tosyl-oxymeth-yl)cyclo-hexa-necarboxyl-ate.

Project description:The title compound, C(21)H(23)NO(7)S, is an important inter-mediate in the synthesis of poly(amido-amine) dendrimers. The cyclo-hexane ring adopts a chair conformation. The dihedral angle between the two aromatic rings is 69.5?(2)°. The mol-ecules are linked into a zigzag chain along the b axis by C-H?O hydrogen bonds.

| S-EPMC2960325 | biostudies-other

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