Browse
Submit Data
Databases
API
Help

Dataset Information

9 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-(aza-niumylmeth-yl)pyridinium bis(hydrogen squarate).

ABSTRACT: The asymmetric unit of the title compound, C₆H₁₀N₂²⁺·2C₄HO₄^-, comprises two hydrogen squarate (Hsq^-; systematic name: 2-hy-droxy-3,4-dioxo-cyclo-butano-late) anions and a 2-(aza-niumylmeth-yl)pyridinium dication. The squaric acid mol-ecules each donate an H atom to the N atoms of the pyridine ring and the amino-methyl units of a 2-(amino-meth-yl)pyridine mol-ecule, forming the 1:2 salt. The Hsq^- anions are linked by strong O-H?O hydrogen bonds and an N-H?O hydrogen bond links the 2-(aza-niumylmeth-yl)pyridinium cation to one of the squaric acid anions. The crystal structure features additional N-H?O and O-H?O hydrogen bonds, ?-? stacking and unusual weak C-O??(ring) inter-actions.

SUBMITTER: Salamzadeh N

PROVIDER: S-EPMC5382627 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-(aza-niumylmeth-yl)pyridinium bis(hydrogen squarate).

Salamzadeh Nina N Demircioglu Zeynep Z Korkmaz Ufuk U Büyükgüngör Orhan O

Acta crystallographica. Section E, Crystallographic communications 20170324 Pt 4

The asymmetric unit of the title compound, C6H10N22+·2C4HO4-, comprises two hydrogen squarate (Hsq-; systematic name: 2-hy-droxy-3,4-dioxo-cyclo-butano-late) anions and a 2-(aza-niumylmeth-yl)pyridinium dication. The squaric acid mol-ecules each donate an H atom to the N atoms of the pyridine ring and the amino-methyl units of a 2-(amino-meth-yl)pyridine mol-ecule, forming the 1:2 salt. The Hsq- an ...[more]

PMID: 28435726

Similar Datasets

Crystal structure of N,N'-[(ethane-1,2-di-yl)bis-(aza-nediylcarbono-thio-yl)]bis-(benzamide).

Project description:The reaction of benzoyl chloride and ethyl-endi-amine in the presence of potassium thio-cyanate yielded a white solid, C18H18N4O2S2, which consists of two benzoyl-thio-ureido moieties connected by an ethyl-ene chain. The asymmetric unit consists of one half of the mol-ecule, the complete mol-ecule being generated by crystallographic inversion symmetry. Both thio-urea moieties are in a trans conformation. An intra-molecular N-H⋯O hydrogen bond occurs. In the crystal, C-H⋯S and C-H⋯O hydrogen bonds link the molecules, forming layers parallel to the ac plane.

| S-EPMC6505593 | biostudies-literature

Crystal structure of 1,1'-{(dodecane-1,12-di-yl)bis-[(aza-niumylyl-idene)methanylyl-idene]}bis-(naphthalen-2-olate).

Project description:The title compound, C34H40N2O2, exists in an extended conformation and has crystallographically imposed centrosymmetry. The crystal packing can be described as being composed of parallel layers stacked along [010]. The zwitterionic structure is stabilized by an intra-molecular N-H?O hydrogen-bond inter-action.

| S-EPMC4420129 | biostudies-literature

Crystal structure of 1,1'-{(pentane-1,5-di-yl)bis[(aza-niumylyl-idene)methanylyl-idene]}bis(naphthalen-2-olate).

Project description:The whole mol-ecule of the title compound, C27H26N2O2, is generated by twofold rotational symmetry, with the central C atom of the pentyl chain located on the twofold rotation axis. The compound crystallizes as a bis-zwitterion, and there are two intra-molecular N-H?O hydrogen bonds generating S(6) ring motifs. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds, forming ribbons propagating along [001], and enclosing R 2 (2)(22) ring motifs.

| S-EPMC4555373 | biostudies-literature

Crystal structure of 3,5-bis-(4-chloro-phen-yl)-1-propyl-1,3,5-tri-aza-cyclo-hexane.

Project description:In the title mol-ecule, C18H21Cl2N3, the tri-aza-cyclo-hexane ring adopts a chair conformation with both 4-chloro-phenyl substituents in axial positions and the propyl group in an equatorial site. The dihedral angle between the planes of the benzene rings is 49.5?(1)°. In the crystal, mol-ecules are arranged in a head-to-tail fashion, forming columns along [010], and pairs of weak C-H?? inter-actions form inversion dimers between columns.

| S-EPMC4186157 | biostudies-literature

Crystal structures of 2-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate and bis-[4-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate] penta-hydrate.

Project description:The title salt (I), C6H8N+·C20H17O8-, comprises a 2-methyl-pyridinium cation and a 2,3-bis-(4-methyl-benzo-yloxy)succinate mono-anion while the salt (II), 2C6H8N+·2C20H17O8-·5H2O, consists of a pair of 4-methyl-pyridinium cations and 2,3-bis-(4-methyl-benzo-yloxy)succinate mono-anions and five water mol-ecules of solvation in the asymmetric unit. In (I), the dihedral angle between the aromatic rings of the anion is 40.41 (15)°, comparing with 43.0 (3) and 85.7 (2)° in the conformationally dissimilar anion mol-ecules in (II). The pyridine ring of the cation in (I) is inclined at 23.64 (16) and 42.69 (17)° to the two benzene moieties of the anion. In (II), these comparative values are 4.7 (3), 43.5 (3)° and 43.5 (3), 73.1 (3)° for the two associated cation and anion pairs. The crystal packing of (I) is stabilized by inter-ionic N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds as well as weak C-H⋯π inter-actions, linking the ions into infinite chains along [100]. In the crystal packing of (II), the anions and cations are also linked by N-H⋯O and O-H⋯O hydrogen bonds involving also the water mol-ecules, giving a two-dimensional network across (001). The crystal structure is also stabilized by weak C-H⋯O and C-H⋯π inter-actions.

| S-EPMC5730300 | biostudies-literature

Crystal structure of 2,4-bis-(2-chloro-phen-yl)-7-tert-pent-yl-3-aza-bicyclo[3.3.1]nonan-9-one.

Project description:The title compound, C25H29Cl2NO, which is a chloro analog of 2,4-bis-(2-bromo-phen-yl)-7-(tert-pent-yl)-3-aza-bicyclo-[3.3.1]nonan-9-one [Park, Ramkumar & Parthiban (2012). Acta Cryst. E68, o2946], exists in a twin-chair conformation with an equatorial orientation of the 2-chloro-phenyl groups. The tert-pentyl group on the cyclo-hexa-none adopts an exocyclic equatorial position and is disordered between two orientations in a ratio 0.520?(8):0.480?(8). The crystal packing shows no directional contacts beyond van der Waals contacts.

| S-EPMC4257353 | biostudies-literature

Crystal structure of 2-azido-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine.

Project description:The title compound, C26H38N5P, was synthesized by reacting 2-chloro-1,3-bis-(2,6-diiso-propyl-phen-yl)-1,3,2-di-aza-phospho-lidine with sodium azide and a catalytic amount of lithium chloride in tetra-hydro-furan. The title compound is the first structurally characterized 2-azido-1,3,2-di-aza-phospho-lidine and exhibits a P atom in a trigonal pyramidal geometry. The azide P-N bond length of 1.8547?(16)?Å is significantly longer than the P-N separations for the chelating di-amine [P-N = 1.6680?(15) and 1.6684?(14)?Å]. The sterically hindered 2,6-diiso-propyl-phenyl groups twist away from the central heterocycle, with dihedral angles between the central heteocyclic ring and benzene rings of 76.17?(10) and 79.74?(9)°. In the crystal, a weak C-H?N link to the terminal N atom of the azide group leads to [100] chains.

| S-EPMC5458321 | biostudies-literature

A second monoclinic polymorph of ethyl-enediammonium bis-(hydrogen squarate) monohydrate.

Project description:The title compound, C(2)H(10)N(2) (2+)·2HC(4)O(4) (-)·H(2)O, a new polymorph of ethyl-enediammonium bis-(hydrogen squarate) monohydrate, was synthesized by slow evaporation of an acid solution. The asymetric unit contains two hydrogen squarate anions, two half-mol-ecules of protonated ethyl-enediamine arranged around a twofold axis and one water mol-ecule. In the crystal, N-H?O and O-H?O hydrogen bonds between the hydrogen squarate anions, protonated N atoms from the amine group and water mol-ecules lead to a three-dimensional framework. In particular, the cohesion between the squarate groups is ensured by very short intermolecular hydrogen bonds bonds. The title compound crystallized together with the previously reported polymorph [Mathew et al. (2002 ?). J. Mol. Struct.641, 263-279].

| S-EPMC3089163 | biostudies-literature

Bis(2,6-diamino-pyridinium) bis-(hydrogen oxalate) monohydrate.

Project description:The asymmetric unit of the title compound, 2C(5)H(8)N(3) (+)·2C(2)HO(4) (-)·H(2)O, contains two crystallographically independent 2,6-diamino-pyridinium cations, a pair of hydrogen oxalate anions and a water mol-ecule. Both 2,6-diamino-pyridinium cations are planar, with maximum deviations of 0.011?(2) and 0.015?(1)?Å, and are protonated at the pyridine N atoms. The hydrogen oxalate anions adopt twisted conformations and the dihedral angles between the planes of their carboxyl groups are 31.01?(11) and 63.48?(11)°. In the crystal, the cations, anions and water mol-ecules are linked via O-H?O and N-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3052081 | biostudies-literature

Bis(4-amino-pyridinium) bis(hydrogen oxalate) monohydrate.

Project description:In the title compound, 2C(5)H(7)N(2) (+)·2C(2)HO(4) (-)·H(2)O, the asymmetric unit consists of an amino-pyridinium cation, an oxalic actetate anion and a half-molecule of water, which lies on a two-fold rotation axis. The crystal packing is consolidated by inter-molecular O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. The mol-ecules are linked into an infinite one dimensional chain along [010].

| S-EPMC2968938 | 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