Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Amino-benzoic acid-4-[2-(pyridin-4-yl)eth-yl]pyridine (2/1).

ABSTRACT: The asymmetric unit of the title co-crystal, C12H12N2·2C7H7NO2, comprises a centrosymmetric 4-[2-(pyridin-4-yl)eth-yl]pyridine mol-ecule and a 2-amino-benzoic acid mol-ecule in a general position. The acid has a small twist between the carb-oxy-lic acid residue and the ring [dihedral angle = 7.13?(6)°] despite the presence of an intra-molecular N-H?O(carbon-yl) hydrogen bond. Three-mol-ecule aggregates are formed via O-H?N(pyrid-yl) hydrogen bonds, and these are connected into supra-molecular layers in the bc plane by N-H?O(carbon-yl) hydrogen bonds and ?-? inter-actions between pyridine and benzene rings [inter-centroid distance = 3.6332?(9)?Å]. Layers are connected along the a axis by weak ?-? inter-actions between benzene rings [3.9577?(10)?Å].

SUBMITTER: Arman HD

PROVIDER: S-EPMC3884291 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Amino-benzoic acid-4-[2-(pyridin-4-yl)eth-yl]pyridine (2/1).

Arman Hadi D HD Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20131005 Pt 11

The asymmetric unit of the title co-crystal, C12H12N2·2C7H7NO2, comprises a centrosymmetric 4-[2-(pyridin-4-yl)eth-yl]pyridine mol-ecule and a 2-amino-benzoic acid mol-ecule in a general position. The acid has a small twist between the carb-oxy-lic acid residue and the ring [dihedral angle = 7.13 (6)°] despite the presence of an intra-molecular N-H⋯O(carbon-yl) hydrogen bond. Three-mol-ecule aggregates are formed via O-H⋯N(pyrid-yl) hydrogen bonds, and these are connected into supra-molecular la ...[more]

PMID: 24454067

Similar Datasets

2-Amino-benzoic acid-4-(pyridin-4-yl-disulfan-yl)pyridine (1/1).

Project description:The title 1:1 co-crystal, C(7)H(7)NO(2)·C(10)H(8)N(2)S(2), features a highly twisted 4-(pyridin-4-yldisulfan-yl)pyridine mol-ecule [dihedral angle between the pyridine rings = 89.06?(10)°]. A small twist is evident in the 2-amino-benzoic acid mol-ecule, with the C-C-C-O torsion angle being -7.7?(3)°. An N-H?O hydrogen bond occurs in the 2-amino-benzoic acid mol-ecule. In the crystal, mol-ecules are linked by O-H?N and N-H?N hydrogen bonds into a supra-molecular chain along the b axis. These are connected into layers by ?-? inter-actions occurring between pyridine rings [centroid-centroid distance = 3.8489?(15)?Å]. The layers are connected along the a axis by C-H?O contacts. The crystal studied was a racemic twin.

| S-EPMC3239006 | biostudies-literature

2-{4-[Acet-yl(eth-yl)amino]-benzene-sulfonamido}-benzoic acid.

Project description:In the title compound, C(17)H(18)N(2)O(5)S, the dihedral angle between the aromatic rings is 68.59?(10)° and the C-S-N-C torsion angle is -81.84?(18)°. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, generating an S(6) ring. In the crystal, mol-ecules are linked by C-H?O and O-H?O hydrogen bonds into a three-dimensional network.

| S-EPMC3344450 | biostudies-literature

4-[(2-Carb-oxy-eth-yl)amino]-benzoic acid monohydrate.

Project description:In the title compound, C(10)H(11)NO(4)·H(2)O, the carboxyl group is twisted at a dihedral angle of 6.1?(3)° with respect to the benzene ring. In the crystal, the organic mol-ecules are linked by pairs of O-H?O hydrogen bonds involving both carboxyl groups, forming zigzag chains propagating along the b-axis direction. The water mol-ecules form [100] chains linked by O-H?O hydrogen bonds. The organic mol-ecule and water chains are cross-linked by N-H?O(water) and O(water)-H?O hydrogen bonds, generating (001) sheets.

| S-EPMC3344050 | biostudies-literature

(E)-4-{[(Pyridin-4-yl-methyl-idene)amino]-meth-yl}benzoic acid.

Project description:The title mol-ecule, C(14)H(12)N(2)O(2), exhibits a V-shaped conformation with a dihedral angle of 59.69 (3)° between the benzene and pyridine rings. In the crystal, O-H⋯N hydrogen bonds link the mol-ecules into zigzag chains along [010].

| S-EPMC3274987 | biostudies-literature

Benzoic acid-4-{(1E)-[(E)-2-(pyridin-4-yl-methyl-idene)hydrazin-1-yl-idene]meth-yl}pyridine (2/1).

Project description:In the title co-crystal, C(12)H(10)N(4)·2C(7)H(6)O(2), the complete 4-pyridine-aldazine mol-ecule is generated by a crystallographic centre of inversion. In the crystal, mol-ecules are connected into a three component aggregate via O-H?N hydrogen bonds. As both the benzoic acid [O-C-C-C torsion angle = 174.8?(2)°] and 4-pyridine-aldazine (r.m.s. deviation of the 16 non-H atoms = 0.041?Å) mol-ecules are almost planar, the resulting three-component aggregate is essentially planar. The crystal packing comprises layers of the three-component aggregates of alternating orientation stacked along the b axis; the connections between the mol-ecules are of the types C-H?? and ?-? [pyridine-benzene centroid-centroid distance = 3.787?(4)?Å].

| S-EPMC3009056 | 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

2-[2,6-Bis(pyrazin-2-yl)pyridin-4-yl]benzoic acid.

Project description:In the title compound, C20H13N5O2, the two pyrazine rings are nearly coplanar with the central pyridine ring, forming dihedral angles of 2.21?(9) and 4.57?(9)°. In contrast, the strong steric hindrance caused by the ortho-carboxyl group on the phenyl ring makes this ring rotate out of the attached pyridine ring plane by 52.60?(9)°. The carboxyl group is twisted from the phenyl ring by 22.6?(1)°. In the crystal, aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.9186?(4) and 3.9794?(5)?Å] occur between the anti-parallel mol-ecules, generating infinite chains along [100]. O-H?O hydrogen bonds connect the chains, leading to the formation of a two-dimensional supra-molecular network parallel to (010). Inter-molecular C-H?N hydrogen bonds are also observed.

| S-EPMC4011275 | biostudies-literature

3,5-Bis[(pyridin-4-yl)meth-oxy]benzoic acid.

Project description:Single crystals of the title compound, C19H16N2O4, were obtained under hydro-thermal conditions by an unintended recrystallization of the employed microcrystalline starting material. The [(pyridin-4-yl)meth-oxy]benzoic acid unit is nearly planar, with a maximum deviation from the least-squares plane of 0.194?(2)?Å. This plane is inclined by 35.82?(6)° to that defined by the second (pyridin-4-yl)meth-oxy group [in which the largest deviation from the least-squares plane is 0.013?(2)?Å]. In the crystal, mol-ecules are linked by O-H?N hydrogen bonds involving the acid hy-droxy group and a pyridine N atom into chains parallel to [-201].

| S-EPMC3588300 | biostudies-literature

2-Amino-5-bromo-pyridine-benzoic acid (1/1).

Project description:In the title adduct, C(5)H(5)BrN(2)·C(7)H(6)O(2), the carboxyl group of the benzoic acid mol-ecule is twisted away from the attached ring by 12.97?(11)°. The 2-amino-5-bromo-pyridine mol-ecules inter-act with the carboxylic group of neighbouring benzoic acid mol-ecules through N-H?O and O-H?N hydrogen bonds, forming cyclic R(2) (2)(8) hydrogen-bonded motifs and linking the mol-ecules into a two-dimensional network lying parallel to (100). The crystal structure is further stabilized by weak C-H?O hydrogen bonds.

| S-EPMC2983551 | biostudies-literature

2-Amino-5-chloro-pyridine-benzoic acid (1/1).

Project description:In the title compound, C(5)H(5)ClN(2)·C(7)H(6)O(2), the carboxyl group of the benzoic acid mol-ecule is twisted away from the attached ring by 14.22?(7)°. In the crystal, the 2-amino-5-chloro-pyridine mol-ecules inter-act with the carboxyl groups of benzoic acid mol-ecules through N-H?O and O-H?N hydrogen bonds, forming cyclic R(2) (2)(8) hydrogen-bonded motifs, and linking the mol-ecules into chains parallel to the [001] direction. Neighbouring 2-amino-5-chloro-pyridine mol-ecules are also centrosymmetrically paired through C-H?Cl hydrogen bonds, forming another R(2) (2)(8) motif. The crystal structure is further stabilized by weak C-H?O hydrogen bonds.

| S-EPMC2983607 | biostudies-literature

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