Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of piperidinium 4-nitro-phenolate.

ABSTRACT: In the title mol-ecular salt, C5H12N(+)·C6H4NO3 (-), the piperidine ring adopts a chair conformation and the cation is protonated at the N atom. In the anion, the nitro group is twisted at an angle of 10.30?(11)° with respect to the attached benzene ring. In the crystal, N-H?O hydrogen bonds link adjacent anions and cations into infinite chains propagating along [100]. The chains are linked by C-H?? inter-actions, forming sheets lying parallel to (001).

SUBMITTER: Sowmya NS

PROVIDER: S-EPMC4257431 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of piperidinium 4-nitro-phenolate.

Sowmya N Swarna NS Sampathkrishnan S S Sudhahar S S Chakkaravarthi G G Kumar R Mohan RM

Acta crystallographica. Section E, Structure reports online 20141121 Pt 12

In the title mol-ecular salt, C5H12N(+)·C6H4NO3 (-), the piperidine ring adopts a chair conformation and the cation is protonated at the N atom. In the anion, the nitro group is twisted at an angle of 10.30 (11)° with respect to the attached benzene ring. In the crystal, N-H⋯O hydrogen bonds link adjacent anions and cations into infinite chains propagating along [100]. The chains are linked by C-H⋯π inter-actions, forming sheets lying parallel to (001). ...[more]

PMID: 25552992

Similar Datasets

Crystal structure of 2-phenyl-ethyl-amin-ium 4-nitro-phenolate monohydrate.

Project description:In the title hydrated mol-ecular salt, C8H12N(+)·C6H4NO3 (-)·H2O, the conformation of the side chain in the cation is anti [C-C-C-N = 179.62?(12)°] and the dihedral angle between the aromatic ring and the nitro group in the anion is 3.34?(11)°. In the crystal, the components are linked by O-H?O and N-H?O hydrogen bonds, generating (10-1) sheets, which feature R 4 (4)(21) loops. The sheets inter-act by weak aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.896?(3)?Å], forming a three-dimensional network.

| S-EPMC4257380 | biostudies-literature

Crystal structure of 1,10-phenanthrolinium 3-hy-droxy-2,4,6-tri-nitro-phenolate.

Project description:In the title molecular salt, C12H9N2 (+)·C6H2N3O8 (-), the cation and anion are connected by an N-H⋯O hydrogen bond. In the anion, an intra-molecular O-H⋯O hydrogen bond with an S(6) ring motif is observed. The planes of two of the nitro groups are approximately parallel to the plane of the benzene ring, making dihedral angles of 3.9 (2) and 15.3 (2)°, while the third nitro group is almost perpendicular to the benzene ring, with a dihedral angle of 78.6 (3)°. In the crystal, cation-anion pairs related by an n-glide plane are connected by C-H⋯O hydrogen bonds, forming a chain structure along [101]. Sensitivity tests and thermal testing indicate that the title salt is an insensitive high-energy-density material (IHEDM).

| S-EPMC4518991 | biostudies-literature

Crystal structure of tris-(piperidinium) hydrogen sulfate sulfate.

Project description:In the title molecular salt, 3C5H12N(+)·HSO4 (-)·SO4 (2-), each cation adopts a chair conformation. In the crystal, the hydrogen sulfate ion is connected to the sulfate ion by a strong O-H?O hydrogen bond. The packing also features a number of N-H?O hydrogen bonds, which lead to a three-dimensional network structure. The hydrogen sulfate anion accepts four hydrogen bonds from two cations, whereas the sulfate ion, as an acceptor, binds to five separate piperidinium cations, forming seven hydrogen bonds.

| S-EPMC4719810 | biostudies-other

Bis(4-carboxy-piperidinium) 5-nitro-isophthalate.

Project description:Cocrystallization of 4-carboxypiperdine with 5-nitro-isophthalic acid afforded the title salt, 2C(6)H(12N)O(2) (+)·C(8)H(3)NO(6) (2-), in which the heterocyclic N atoms are protonated and the carboxylic acid groups are deprotonated. In the crystal, inter-molecular N-H?O and O-H?O hydrogen-bonding inter-actions assemble the ions into a three-dimensional network.

| S-EPMC2979656 | biostudies-literature

Dimethyl-ammonium 4-nitro-phenolate-4-nitro-phenol (1/1).

Project description:The title compound, C(2)H(8)N(+)·C(6)H(4)NO(3) (-)·C(6)H(5)NO(3), was synthesized from dimethyl-amine and 4-nitro-phenol in an overall yield of 85%. The dihdral angles between the nphenyl rings and their attached nitro groups are 5.7?(6) and 2.5?(7)°. In the crystal, there are strong hydrogen bonds between the ammonium group and the nitro-phenol and nitro-phenolate O atoms, and between the nitro-phenol and nitro-phenolate O atoms, forming a chain along the b-axis direction.

| S-EPMC2984031 | biostudies-literature

Crystal structure of 2-nitro-N-(2-nitro-phen-yl)benzamide.

Project description:In the title compound, C13H9N3O5, the mean plane of the non-H atoms of the central amide fragment C-N-C(=O)-C [r.m.s. deviation = 0.0442?Å] forms dihedral angles of 71.76?(6) and 24.29?(10)° with the C-bonded and N-bonded benzene rings, respectively. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds forming C(4) chains along [100]. Weak C-H?O contacts link the mol-ecules into (100) sheets containing edge-fused R 4 (4)(30) rings. Together, the N-H?O and C-H?O hydrogen bonds generate a three-dimensional network.

| S-EPMC4459296 | biostudies-literature

Crystal structure of 4,5-di-nitro-1H-imidazole.

Project description:The title compound, C3H2N4O4, forms crystals with two mol-ecules in the asymmetric unit which are conformationally similar. With the exception of the O atoms of the nitro groups, the mol-ecules are essentially planar. In the crystal, adjacent mol-ecules are associated by N-H⋯N hydrogen bonds involving the imidazole N-H donors and N-atom acceptors of the unsaturated nitro-gen of neighboring rings, forming layers parallel to (010).

| S-EPMC4555365 | biostudies-literature

Crystal structure of ebastinium 3,5-di-nitro-benzoate.

Project description:Ebastine, 4-(benzhydr-yloxy)-1-[4-(4-tert-butyl-phen-yl)-4-oxobut-yl]piperidine, reacts with 3,5-di-nitro-benzoic acid in methanol solution to give the title 1:1 salt, ebastinium 3,5-di-nitro-benzoate, C32H40NO2+·C7H3N2O6-. In the cation, the disubstituted aryl ring exhibits orientational disorder over two sets of atomic sites having occupancies 0.706 (4) and 0.294 (6), with a dihedral angle of 41.2 (5)° between the two orientations: the bulky Ph2CH-O- substituent occupies an axial site on the piperidine ring. The two ions in the selected asymmetric unit are linked by a nearly linear N-H⋯O hydrogen bond and this, in combination with two C-H⋯O hydrogen bonds, links the ions into complex sheets.

| S-EPMC5730306 | biostudies-literature

2-[(Pyridin-2-yl)amino]-pyridinium 2,4,6-tri-nitro-phenolate.

Project description:In the cation of the title salt, C10H10N3 (+)·C6H2N3O7 (-), the pyridine and pyridinium rings are linked by an intra-molecular N-H?N hydrogen bond and are approximately coplanar, with a dihedral angle between their planes of 4.24?(6)°. In the crystal, the cations and anions are linked through N-H?O hydrogen bonds, forming supra-molecular chains propagating along the c-axis direction. ?-? stacking is observed between neighbouring chains, the centroid-centroid distances being 3.7638?(11) (between pyridinium rings) and 3.5331?(11)?Å (between benzene rings).

| S-EPMC4120562 | biostudies-literature

Crystal structure of 2-meth-oxy-1-nitro-naphthalene.

Project description:The asymmetric unit of the title compound, C11H9NO3, contains two mol-ecules, A and B. In mol-ecule A, the dihedral angle between the planes of the naphthalene ring system (r.m.s. deviation = 0.003?Å) and the nitro group is 89.9?(2)°, and the C atom of the meth-oxy group deviates from the naphthyl plane by 0.022?(2)?Å. Equivalent data for mol-ecule B are 0.008?Å, 65.9?(2)° and -0.198?(2)?Å, respectively. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming [100] chains of alternating A and B mol-ecules. Weak aromatic ?-? stacking contacts, with a range of centroid-centroid distances from 3.5863?(9) to 3.8048?(9)?Å, are also observed.

| S-EPMC4647346 | 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