Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Benzoic acid-3,4-bis-[(pyridin-3-ylmeth-yl)amino]-cyclo-but-3-ene-1,2-dione (1/2).

ABSTRACT: In the title co-crystal, C(16)H(14)N(4)O(2)·2C(7)H(6)O(2), the 3,4-bis-[(pyridin-3-ylmeth-yl)amino]-cyclo-but-3-ene-1,2-dione squareamide mol-ecules assemble into chains along the b axis via N-H?O hydrogen bonds. The benzoic acid mol-ecules then hydrogen bond to the pyridine rings via O-H?N hydrogen bonds, supported by weaker C-H?O hydrogen bonds, forming extended ribbons. The asymmetric unit consists of a half squareamide mol-ecule, sitting on a special position around a twofold axis, and one benzoic acid mol-ecule on a general position.

SUBMITTER: Lemmerer A

PROVIDER: S-EPMC3275061 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Benzoic acid-3,4-bis-[(pyridin-3-ylmeth-yl)amino]-cyclo-but-3-ene-1,2-dione (1/2).

Lemmerer Andreas A Bourne Susan A SA

Acta crystallographica. Section E, Structure reports online 20120114 Pt 2

In the title co-crystal, C(16)H(14)N(4)O(2)·2C(7)H(6)O(2), the 3,4-bis-[(pyridin-3-ylmeth-yl)amino]-cyclo-but-3-ene-1,2-dione squareamide mol-ecules assemble into chains along the b axis via N-H⋯O hydrogen bonds. The benzoic acid mol-ecules then hydrogen bond to the pyridine rings via O-H⋯N hydrogen bonds, supported by weaker C-H⋯O hydrogen bonds, forming extended ribbons. The asymmetric unit consists of a half squareamide mol-ecule, sitting on a special position around a twofold axis, and one b ...[more]

PMID: 22347006

Similar Datasets

N,N-Bis(pyridin-2-ylmeth-yl)cyclo-hexa-namine.

Project description:The pyridine rings of the title compound, C(18)H(23)N(3), are in a nearly perpendicular orientation relative to the plane defined by the three amino-bonded C atoms, making dihedral angles of 87.4 (1) ° and 84.2 (1) °. One of the pyridine N atoms acts as an hydrogen-bond acceptor for two pyridine C-H groups. By means of these intermolecular hydrogen bonds, the mol-ecules form a two-dimensional network parallel to the ab plane.

| S-EPMC3393994 | biostudies-literature

catena-Poly[[[bis-(methanol-?O)bis-(seleno-cyanato-?N)manganese(II)]-?-1,2-bis-(pyridin-4-yl)eth-ene-?(2) N:N'] 1,2-bis-(pyridin-4-yl)eth-ene mono-solvate].

Project description:In the crystal structure of the title compound, {[Mn(NCSe)2(C12H10N2)(CH3OH)2]·C12H10N2} n , the Mn(II) cation is coordin-ated by two terminal N-bonded seleno-cyanate anions, two methanol mol-ecules and two 1,2-bis-(pyridin-4-yl)eth-ene (bpe) ligands within a slightly distorted octahedral geometry. The Mn(II) cations are linked into chains along the c-axis direction by the bpe ligands, which are further connected by inter-molecular O-H?N hydrogen bonding between the methanol H atoms and additional bpe mol-ecules that are not coordinated to the metal atoms. The Mn(II) cation and both crystallographically independent bpe ligands are located on centers of inversion, whereas the seleno-cyanate and methanol ligands occupy general positions.

| S-EPMC3684882 | biostudies-literature

Crystal structures of three co-crystals of 1,2-bis-(pyridin-4-yl)ethane with 4-alk-oxy-benzoic acids: 4-eth-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), 4-n-propoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1) and 4-n-but-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1).

Project description:The crystal structures of three hydrogen-bonded co-crystals of 4-alk-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), namely, 2C9H10O3·C12H12N2, (I), 2C10H12O3·C12H12N2, (II), and 2C11H14O3·C12H12N2, (III), have been determined at 93, 290 and 93?K, respectively. In (I), the asymmetric unit consists of one 4-eth-oxy-benzoic acid mol-ecule and one half-mol-ecule of 1,2-bis-(pyridin-4-yl)ethane, which lies on an inversion centre. In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule. In each crystal, the two components are linked by O-H?N hydrogen bonds, forming a linear hydrogen-bonded 2:1unit of the acid and the base. Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C-H?O hydrogen bonds, forming tape structures.

| S-EPMC4645034 | biostudies-literature

Di-?-chlorido-bis-{[1,2-bis-(pyridin-2-ylmeth-oxy)benzene-?N,O,O',N']chloridocadmium}.

Project description:In centrosymmetric dinuclear title compound, [Cd(2)Cl(4)(C(18)H(16)N(2)O(2))(2)], the Cd(II) atom is seven-coordinated in a penta-gonal-bipyramidal environment defined by two N atoms and two O atoms from one ligand and three Cl(-) anions, two of which are bridging. A ?-? inter-action between adjacent pyridine rings [centroid-centroid distance = 3.773?(1)?Å] further stablizes the dimer.

| S-EPMC3201405 | biostudies-literature

[1,2-Bis(pyridin-2-ylmeth-oxy)benzene-?N,O,O',N']dichloridocopper(II).

Project description:In the title compound, [CuCl(2)(C(18)H(16)N(2)O(2))], the Cu(II) atom lies on a twofold axis and is six-coordinated in a distorted octa-hedral environment defined by two N and two O atoms from the ligand and by two Cl atoms. In the crystal, ?-? inter-actions [centroid-centroid distance = 3.838?(1)?Å] and C-H?Cl hydrogen bonds link adjacent mol-ecules into a chain structure along [101].

| S-EPMC3089321 | biostudies-literature

[1,2-Bis(pyridin-2-ylmeth-oxy)benzene-?N,O,O',N']bis-(nitrato-?O)cobalt(II).

Project description:In the title compound, [Co(NO(3))(2)(C(18)H(16)N(2)O(2))], the Co(II) ion is six-coordinated in a distorted octa-hedral environment defined by two O and two N atoms from the ligand and by two O atoms from two nitrate anions. A two-dimensional network parallel to the ab plane is built up by C-H?O hydrogen bonds, which link adjacent mol-ecules in the crystal structure.

| S-EPMC3089074 | biostudies-literature

3,8-Dimethyl-acenaphthyl-ene-1,2-dione.

Project description:In the title compound, C(14)H(10)O(2), the acenaphthene-quinone core is essentially planar, with an r.m.s. deviation of 0.0140?Å. In the crystal, mol-ecules are connected by ?-? stacking inter-actions [centroid-centroid distances = 3.766?(3), 3.839?(3) and 3.857?(3)?Å], forming columns parallel to the a axis.

| S-EPMC3213570 | biostudies-literature

1,2-Bis[amino-(pyrimidin-2-yl)methyl-ene]hydrazine dihydrate.

Project description:The centrosymmetric organic molecule in the title compound, C(10)H(10)N(8)·2H(2)O, is essentially flat and has a trans configuration. The mol-ecules are linked by inter-molecular O-H?N, N-H?O and N-H?N hydrogen bonds to form a linear chain structure.

| S-EPMC2915327 | biostudies-literature

Crystal structure of N,N'-bis-(pyridin-3-ylmeth-yl)cyclo-hexane-1,4-di-ammonium dichloride.

Project description:The title salt, C18H26N42+·2Cl-, was obtained by the protonation of N,N-bis-(pyridin-4-ylmeth-yl)cyclo-hexane-1,4-di-amine with hydro-chloric acid in ethanol. The asymmetric unit consists of one half of an N,N-bis-(pyridin-3-ylmeth-yl)cyclo-hexane-1,4-di-ammonium dication, with a crystallographic inversion centre located at the centre of the cyclo-hexyl ring, and a chloride anion. The central cyclo-hexyl ring in the dication adopts a chair conformation. The two trans-(4-pyridine)-CH2-NH2- moieties at the 1- and 4-positions of the central cyclo-hexyl ring occupy equatorial sites. The terminal pyridine ring is tilted by 53.72?(6)° with respect to the mean plane of the central cyclo-hexyl ring (r.m.s. deviation = 0.2413?Å). In the crystal, N+-H?Cl- hydrogen bonds between the dications and the chloride anions, and ?-? stacking inter-actions between the pyridine rings of the dications afford a two-dimensional sheet extending parallel to the ab plane. These sheets are further connected through weak C-H?Cl- hydrogen bonds, resulting in the formation of a three-dimensional supra-molecular network.

| S-EPMC5137595 | biostudies-literature

1,2-Bis(pyridin-4-yl)diazene-3,4,5-trihy-droxy-benzoic acid-methanol (3/2/2).

Project description:The title compound, 3C(10)H(8)N(4)·2C(7)H(6)O(5)·2CH(4)O, has a mol-ecular crystal structure which results from the cocrystallization of gallic acid (GA), 4,4'-azodipyridine (AzPy) and methanol in a 2:3:2 molar ratio. The asymmetric unit comprises one molecule each of GA, AzPy and methanol in general positions and half a molecule of AzPy as this is located about a centre of inversion. In the crystal, all the components of the structure are associated via the extended system of hydrogen bonds (O-H?O and O-H?N) and ?-? stacking inter-actions [centroid-centroid distance = 3.637?(3)?Å] into two-dimensional supra-molecular layers which are packed parallel to the [101] plane. The shortest perpendicular distance and the slippage between aromatic groups are 3.395?(3) and 2.152?(3)?Å, respectively. The AzPy mol-ecules display a trans conformation with respect to the azo groups.

| S-EPMC3414351 | 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