Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2,5-di-methyl-anilinium salicylate.

ABSTRACT: The title mol-ecular salt, C8H12N(+)·C7H5O3 (-) arose from the proton-transfer reaction between 2,5-xylidine and salicylic acid. In the anion, the dihedral angle between the planes of the aromatic ring and the -CO2 (-) group is 11.08?(8)°; this near planarity is consolidated by an intra-molecular O-H?O hydrogen bond. In the crystal, the components are connected by N-H?O hydrogen bonds, with all three O atoms in the anion acting as acceptors; the result is a [100] chain. The structure also features weak C-H?O bonds and aromatic ?-? stacking [centroid-to-centroid distance = 3.7416?(10)?Å] inter-actions, which lead to a three-dimensional network.

SUBMITTER: Mani A

PROVIDER: S-EPMC4555438 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2,5-di-methyl-anilinium salicylate.

Mani A A Kumar P Praveen PP Chakkaravarthi G G

Acta crystallographica. Section E, Crystallographic communications 20150806 Pt 9

The title mol-ecular salt, C8H12N(+)·C7H5O3 (-) arose from the proton-transfer reaction between 2,5-xylidine and salicylic acid. In the anion, the dihedral angle between the planes of the aromatic ring and the -CO2 (-) group is 11.08 (8)°; this near planarity is consolidated by an intra-molecular O-H⋯O hydrogen bond. In the crystal, the components are connected by N-H⋯O hydrogen bonds, with all three O atoms in the anion acting as acceptors; the result is a [100] chain. The structure also featur ...[more]

PMID: 26396881

Similar Datasets

Crystal structure of 2,5-di-methyl-anilinium hydrogen maleate.

Project description:The crystal structure of the title salt, C8H12N(+)·C4H3O4 (-), consists of a 2,5-di-methyl-anilinium cation and an hydrogen maleate anion. In the anion, a strong intra-molecular O-H?O hydrogen bond is observed, leading to an S(7) graph-set motif. In the crystal, the cations and anions pack in alternating layers parallel to (001). The ammonium group undergoes inter-molecular N-H?O hydrogen-bonding inter-actions with the O atoms of three different hydrogen maleate anions. This results in the formation of ribbons extending parallel to [010] with hydrogen-bonding motifs of the types R (4) 4(12) and R (4) 4(18).

| S-EPMC4257352 | biostudies-literature

Crystal structure of 4-[(5-methyl-isoxazol-3-yl)amino-sulfon-yl]anilinium 3,5-di-nitro-salicylate.

Project description:The title mol-ecular salt, C10H12N3O3S(+)·C7H3N2O7 (-), protonation occurs at the amino N atom attached to the benzene ring of sulfamethoxazole. In the anion, there is an intra-molecular O-H⋯O hydrogen bond and the cation is linked to the anion by an N-H⋯O hydrogen bond. In the extended structure, the cations and anions are linked via N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds, forming a three-dimensional framework.

| S-EPMC4459324 | biostudies-literature

Crystal structure of 2,6-bis-(2,5-di-meth-oxy-phen-yl)-3,5-di-methyl-piperidin-4-one.

Project description:In the title mol-ecule, C23H29NO5, the central piperidine ring has a chair conformation. The planes of the two benzene rings are inclined each to other at 61.7?(1)°. The crystal packing exhibits no directional inter-actions only van der Waals contacts.

| S-EPMC4257243 | biostudies-literature

Crystal structure of 4-amino-5-chloro-2,6-di-methyl-pyrimidinium thio-phene-2,5-di-carboxyl-ate.

Project description:In the title salt, C6H9ClN3 (+)·C6H3O4S(-), the cations and anions are linked via O-H⋯O and N-H⋯O hydrogen bonds, forming R 6 (6)(37) ring motifs that are inter-connected with each other, producing sheets. Separate parallel inversion-related sheets are linked through N-H⋯N and π-π stacking inter-actions [centroid-centroid distance = 3.5414 (13) Å], forming double layers parallel to (101). Weak C-H⋯O and C-H⋯S hydrogen bonds, as well as C-H⋯π inter-actions, connect the double layers into a three-dimensional network.

| S-EPMC4992934 | biostudies-literature

Crystal structure of 3,4-di-chloro-anilinium hydrogen phthalate.

Project description:In the title salt, C6H6Cl2N(+)·C8H5O4 (-), the carb-oxy-lic acid and carboxyl-ate groups of the anion form dihedral angles of 20.79 (19) and 74.76 (14)°, respectively, with the plane of the benzene ring. In the crystal, mol-ecules are assembled into a two-dimensional polymeric network parallel to (100) via N-H⋯O and O-H⋯O hydrogen bonds. In addition, within the layer, there are π-π stacking inter-actions between the benzene rings of the cation and the anion [centroid-centroid distance = 3.6794 (17) Å]. A weak C-H⋯O interaction is also observed.

| S-EPMC4518937 | biostudies-literature

Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-?N)bis-(thio-cyanato-?N)cobalt(II) 2,5-di-methyl-pyrazine tris-olvate.

Project description:In the crystal structure of the title compound, [Co(NCS)2(C6H8N2)2(H2O)2]·3C6H8N2, the Co(II) cation is coordinated by two terminally N-bound thio-cyanate anions, two water mol-ecules and two 2,6-di-methyl-pyrazine ligands, forming a discrete complex with a slightly distorted octa-hedral N4O2 coordination environment. The asymmetric unit contains one Co(II) cation and three halves of 2,5-di-methyl-pyrazine solvate mol-ecules, all entities being completed by inversion symmetry, as well as one thio-cyanate anion, an aqua ligand and a 2,6-di-methyl-pyrazine ligand, all in general positions. In the crystal, discrete complexes are arranged in a way that cavities are formed where the noncoordinating 2,5-di-methyl-pyrazine mol-ecules are located. The coordination of the latter to the metal is prevented due to the bulky methyl groups in vicinal positions to the N atoms, leading to a preferential coordination through the 2,6-di-methyl-pyrazine ligands. The complex mol-ecules are linked by O-H?N hydrogen bonds between the water H atoms and the N atoms of 2,5-di-methyl-pyrazine solvent mol-ecules, leading to a layered structure extending parallel to (100).

| S-EPMC4719868 | biostudies-literature

trans-2,5-Di-methyl-piperazine-1,4-diium bis(perchlorate) dihydrate: crystal structure and Hirshfeld surface analysis.

Project description:The asymmetric unit of the title hydrated mol-ecular salt, C6H16N2 (2+)·2ClO4 (-)·2H2O, contains a half dication (completed by inversion symmetry), a perchlorate anion and a water mol-ecule. The extended structure consists of infinite chains of formula [(ClO4)H2O] n (n) (-) ions extending along the b axis linked by Ow-H⋯O (w = water) hydrogen bonds. These chains are cross-linked by the dications via N-H⋯Ow and weak C-H⋯O hydrogen bonds, thus forming a three-dimensional supra-molecular network. Three-dimensional Hirshfeld surface analysis and two-dimensional fingerprint maps reveal that the structure is dominated by H⋯O/O⋯H and H⋯H contacts.

| S-EPMC4910334 | biostudies-literature

Crystal structure of 4-bromo-anilinium 4-methyl-benzene-sulfonate.

Project description:In the crystal of the title mol-ecular salt, C6H7BrN(+)·C7H7O3S(-), the anions and cations are linked via N-H⋯O hydrogen bonds forming layers, enclosing R 2 (2)(4) ring motifs, lying parallel to (001). Within the layers there are short O⋯O contacts of 2.843 (2) Å.

| S-EPMC4350755 | biostudies-literature

Crystal structure of di-ethyl-ammonium aniline-4-sulfonate anilinium-4-sulfonate.

Project description:The title compound, C4H12N+·C6H6NO3S-·C6H7NO3S, consists of an ion pair and a zwitterionic neutral mol-ecule. The cation adopts an extended conformation [C-C-N-C torsion angles = 177.1?(3) and -178.4?(3)°]. In the crystal, the components are linked by N-H?O and N-H?N hydrogen bonds, generating a three-dimensional network, which is consolidated by weak C-H?O inter-actions.

| S-EPMC5137620 | biostudies-literature

Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-?N (4))bis-(thio-cyanato-?N)cobalt(II) 2,5-di-methyl-pyrazine monosolvate.

Project description:In the crystal structure of the title compound, [Co(NCS)2(C6H8N2)2(H2O)2]·C6H8N2, the Co(II) cation is coordinated by the N atoms of two terminal thio-cyanate anions, the O atoms of two water mol-ecules and two N atoms of two 2,6-di-methyl-pyrazine ligands. The coordination sphere of the resulting discrete complex is that of a slightly distorted octa-hedron. The asymmetric unit comprises a Co(II) cation and half of a 2,5-di-methyl-pyrazine ligand, both of which are located on centres of inversion, and a water ligand, a 2,6-di--methyl-pyrazine ligand and one thio-cyanate anion in general positions. In the crystal, the discrete complexes are arranged in such a way that cavities are formed in which the 2,5-di-methyl-pyrazine solvent mol-ecules are located. The coordination of the 2,5-di-methyl-pyrazine mol-ecules to the metal is apparently hindered due to the bulky methyl groups in vicinal positions to the N atoms, leading to a preferential coordination of the 2,6-di-methyl-pyrazine ligands. The discrete complexes are linked by O-H?N hydrogen bonds between one water H atom and the non-coordinating N atom of the 2,6-di-methyl-pyrazine ligands. The remaining water H atom is hydrogen bonded to one N atom of the 2,5-di-methyl-pyrazine solvent mol-ecule. This arrangement leads to the formation of a two-dimensional network extending parallel to (010).

| S-EPMC4719854 | biostudies-other

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