Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Methyl-phenyl-sulfon-yl)piperazin-1-ium tri-fluoro-acetate.

ABSTRACT: In the title salt, C11H17N2O2S(+)·CF3COO(-), the cation is protonated at the secondary piperazine N atom. The dihedral angle between the benzene ring and the piperazine mean plane is 85.54?(10)°. In the crystal, cations and anions are connected by two types of strong N-H?O hydrogen bonds into chains extending along [101]. The chains are further assembled into (10-1) layers via stacking inter-actions between benzene rings of the cations [centroid-centroid distance = 3.7319?(13)?Å] and a C-H?O inter-action involving a piperazine C-H group and a sulfonyl O atom. Another C-H?O inter-action between the piperazine ring and the sulfonyl group connects the ions into a three-dimensional network.

SUBMITTER: Sreenivasa S

PROVIDER: S-EPMC3770385 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(4-Methyl-phenyl-sulfon-yl)piperazin-1-ium tri-fluoro-acetate.

Sreenivasa S S Mohan N R NR Madhu Chakrapani Rao T T Suchetan P A PA Palakshamurthy B S BS Vijithkumar

Acta crystallographica. Section E, Structure reports online 20130619 Pt 7

In the title salt, C11H17N2O2S(+)·CF3COO(-), the cation is protonated at the secondary piperazine N atom. The dihedral angle between the benzene ring and the piperazine mean plane is 85.54 (10)°. In the crystal, cations and anions are connected by two types of strong N-H⋯O hydrogen bonds into chains extending along [101]. The chains are further assembled into (10-1) layers via stacking inter-actions between benzene rings of the cations [centroid-centroid distance = 3.7319 (13) Å] and a C-H⋯O int ...[more]

PMID: 24046670

Similar Datasets

4-(Methyl-sulfon-yl)piperazin-1-ium chloride.

Project description:In the title mol-ecular salt, C(5)H(13)N(2)O(2)S(+)·Cl(-), the complete cation is generated by crystallographic mirror symmetry, with both N atoms, the S atom and one C atom lying on the reflecting plane. The chloride ion also lies on the mirror plane. The piperazinium ring adopts a chair conformation and the N-S bond adopts an equatorial orientation. In the crystal structure, the component ions are linked into a three-dimensional framework by inter-molecular N-H?Cl and C-H?Cl hydrogen bonds.

| S-EPMC2979749 | biostudies-literature

N-(4-Bromo-phenyl-sulfon-yl)-2,2,2-tri-methyl-acetamide.

Project description:The conformations of the N-H and C=O bonds in the SO(2)-NH-CO-C group of the title compound (N4BPSTMAA), C(11)H(14)BrNO(3)S, are trans to each other, similar to what is observed in N-(4-chloro-phenyl-sulfon-yl)-2,2,2-trimethyl-acet-amide (N4CPSTMAA) and 2,2,2-trimethyl-N-(4-methyl-phenyl--sulfon-yl)acetamide (N4MPSTMAA). The bond para-meters in N4BPSTMAA are similar to those in N4CPSTMAA, N4MPSTMAA, N-aryl-2,2,2-trimethyl-acet-amides and 4-bromo-benzene-sulfonamide. The benzene ring and the SO(2)-NH-CO-C group in N4BPSTMAA form a dihedral angle of 82.8?(1)°, comparable with the values of 82.2?(1)° in N4CPSTMAA and 71.2?(1)° in N4MPSTMAA. N-H?O hydrogen bonds form a centrosymmetric ring characterized by an R(2) (2)(8) motif.

| S-EPMC2962022 | biostudies-literature

N-(4-Chloro-phenyl-sulfon-yl)-2,2,2-tri-methyl-acetamide.

Project description:In the crystal structure of the title compound (N4CPSTMAA), C(11)H(14)ClNO(3)S, the conformations of the N-H and C=O bonds in the amide group are anti to each other, similar to those observed in N-phenyl-sulfonyl-2,2,2-trimethyl-acetamide (NPSTMAA) and 2,2,2-trimethyl-N-(4-methyl-phenyl-sulfon-yl)acetamide (N4MPSTMAA). The bond parameters in N4CPSTMAA are similar to those in NPSTMAA, N4MPSTMAA, N-aryl-2,2,2-trimethyl-acetamides and 4-chloro-benzene-sulfonamide. The -SNHCOC- unit including the amide group is essentially planar and makes a dihedral angle of 82.2?(1)° with the benzene ring, comparable to the values of 79.1?(1) and 71.2?(1)° in NPSTMAA and N4MPSTMAA, respectively. The mol-ecules in N4CPSTMAA are linked into a chain by inter-molecular N-H?O hydrogen bonds.

| S-EPMC2961760 | biostudies-literature

5-Fluoro-3-(4-fluoro-phenyl-sulfon-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)F(2)O(3)S, the 4-fluoro-phenyl ring makes a dihedral angle of 73.20?(4)° with the plane of the benzofuran fragment. The crystal structure is stabilized by aromatic ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.805?(3)?Å]. The crystal structure also exhibits weak inter-molecular C-H?O and C-H?F inter-actions.

| S-EPMC3007400 | biostudies-literature

5-Fluoro-3-(3-fluoro-phenyl-sulfon-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)F(2)O(3)S, the 3-fluoro-phenyl ring makes a dihedral angle of 79.51 (6)° with the mean plane [r.m.s. deviation = 0.006 (2) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯F and C-H⋯O hydrogen bonds. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distances = 3.563 (3) and 3.820 (3) Å and slippages of 0.358 (3)and 1.551 (3) Å]. In the 3-fluoro-phenyl ring, the F atom is disordered over two positions with site-occupancy factors of 0.887 (3) and 0.113 (3).

| S-EPMC3414932 | biostudies-literature

Methyl 2-[(3RS,4RS)-3-phenyl-4-(phenyl-sulfon-yl)isoxazolidin-2-yl]acetate.

Project description:In the title compound, C18H19NO5S, the five-membered isoxazolidine ring is in a half-chair conformation, and the phenyl rings are oriented at a dihedral angle of 66.53?(3)°. In the crystal, C-H?O hydrogen bonds link the mol-ecules into a three-dimensional supra-molecular structure. A weak C-H?? inter-action is also observed between adjacent mol-ecules.

| S-EPMC4051012 | biostudies-literature

5-Fluoro-2-methyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzofuran.

Project description:In the title compound, C(16)H(13)FO(3)S, the 4-methyl-phenyl ring makes a dihedral angle of 76.04?(4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, and by a slipped ?-? inter-action between the furan and benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.780?(2)?Å, inter-planar distance = 3.475?(2)?Å and slippage = 1.488?(2)?Å].

| S-EPMC3275210 | biostudies-literature

4-[Bis(4-fluoro-phen-yl)meth-yl]piperazin-1-ium bis-(trichloro-acetate) 0.4-hydrate.

Project description:The title compound, C(17)H(20)F(2)N(2) (2+)·2C(2)Cl(3)O(2) (-)·0.4H(2)O, has twofold protonated N atoms. The trichloro-acetate anions each show one disordered Cl atom with site occupation factors of 0.945 (7):0.055 (7) 0.945 (8):0.055 (8). In the crystal, N-H⋯O, O(water)-H⋯O and O(water)-H⋯F inter-actions connect the components into a three-dimensional network.

| S-EPMC3343943 | biostudies-literature

Methyl 2-[4-(tri-fluoro-meth-yl)phenyl-sulfan-yl]benzoate.

Project description:In the title compound, C15H13F3O2S, the dihedral angle between the benzene rings is 79.5?(1)°. The ester group is twisted by 7.6?(1)° from the mean plane of the adjacent benzene ring. Disorder was modeled over two sites for one F atom of the tri-fluoro-methyl group with an occupancy ratio of 0.54?(6):0.46?(6). In the crystal, mol-ecules are linked via weak C-H?O hydrogen bonds, forming two-dimensional networks lying parallel to (101). The networks are linked via C-H?? inter-actions, leading to the formation of a three-dimensional supra-molecular structure.

| S-EPMC3884328 | biostudies-literature

5-Fluoro-2-methyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C16H13FO3S, the dihedral angle between the mean planes of the benzo-furan ring system and the 3-methyl-phenyl ring is 80.96?(4)°. In the crystal, mol-ecules are linked via pairs of ?-? inter-actions between furan and benzene rings, with centroid-centroid distances of 3.758?(1) and 3.771?(1)?Å. A similar inter-action is found between furan rings, with a centroid-centroid distance of 3.661?(1)?Å between neighbouring mol-ecules. The mol-ecules stack along the a-axis direction. In addition, C-H?O and C-H?? hydrogen bonds are observed between inversion-related dimers.

| S-EPMC3998627 | 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