Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Amino-benzoic acid-4,4'-(propane-1,3-diyl)dipyridine (1/1).

ABSTRACT: In the crystal structure of the title compound, C(13)H(14)N(2)·C(7)H(7)NO(2), the 4,4'-trimethyl-ene-dipyridine (TMDP) mol-ecule displays an approximately planar structure, the maximum atomic deviation excluding H atoms being 0.118?(2)?Å and the dihedral angle between the pyridine rings 4.59?(10)°. The TMDP and 4-amino-benzoic acid (ABA) mol-ecules are linked by O-H?N and N-H?N hydrogen bonding, while ABA mol-ecules are linked by O-H?O hydrogen bonding. C-H?? interactions are also observed between the methyl-ene groups of TMDP mol-ecules and the benzene rings of ABA mol-ecules.

SUBMITTER: Shen FM

PROVIDER: S-EPMC3009261 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-Amino-benzoic acid-4,4'-(propane-1,3-diyl)dipyridine (1/1).

Shen Fwu Ming FM Lush Shie Fu SF

Acta crystallographica. Section E, Structure reports online 20101009 Pt 11

In the crystal structure of the title compound, C(13)H(14)N(2)·C(7)H(7)NO(2), the 4,4'-trimethyl-ene-dipyridine (TMDP) mol-ecule displays an approximately planar structure, the maximum atomic deviation excluding H atoms being 0.118 (2) Å and the dihedral angle between the pyridine rings 4.59 (10)°. The TMDP and 4-amino-benzoic acid (ABA) mol-ecules are linked by O-H⋯N and N-H⋯N hydrogen bonding, while ABA mol-ecules are linked by O-H⋯O hydrogen bonding. C-H⋯π interactions are also observed betwe ...[more]

PMID: 21588953

Similar Datasets

Propane-1,3-diyl bis-(4-amino-benzoate).

Project description:Mol-ecules of the title compound, C(17)H(18)N(2)O(4), lie on a twofold rotation axis that passes through the central methyl-ene C atom. The mol-ecules adopt a 'V' shape and the trimethyl-ene unit assumes a gauche-gauche conformation. The amino N atom shows a nonplanar coordination. Adjacent mol-ecules are connected by N-H?O hydrogen bonds into chains running along [001]. Furthermore, N-H?N hydrogen bonds connect these chains into a three-dimensional network.

| S-EPMC3007263 | biostudies-literature

4,4'-(1,1,1,3,3,3-Hexafluoro-propane-2,2-diyl)dibenzoic acid.

Project description:In the title compound, C(17)H(10)F(6)O(4), the two benzene rings are twisted with respect to each other, making a dihedral angle of 67.43?(12)°. In the crystal, adjacent mol-ecules are linked by O-H?O and C-H?F hydrogen bonding, forming a wave-like layered supra-molecular structure.

| S-EPMC2979395 | biostudies-literature

{4,4'-Dibromo-2,2'-[propane-1,3-diyl-bis(nitrilo-methyl-idyne)]diphenolato}zinc(II).

Project description:The title mononuclear zinc(II) complex, [Zn(C(17)H(14)Br(2)N(2)O(2))], possesses a crystallographically imposed C(2) axis. The Zn atom is four-coordinated by two O and two N atoms from two Schiff base ligands, forming a severely distorted square-planar geometry. The central C atom of the propyl group is disordered over two positions about the twofold axis.

| S-EPMC2961367 | biostudies-literature

4,4'-[2,2-Dimethyl-propane-1,3-diyl-bis(nitrilo-methyl-idyne)]dibenzonitrile.

Project description:The title compound, C(21)H(20)N(4), is a bidentate Schiff base ligand. An intra-molecular C-H?N hydrogen bond forms a five-membered ring, producing an S(5) ring motif. The cyano and imino [-C(H(2))-N=C-] functional groups are coplanar with the benzene ring in each half of the mol-ecule. The packing of the mol-ecules is controlled by C-H?? and ?-? inter-actions [centroid-to-centroid distance = 3.6944?(8)?Å].

| S-EPMC2961864 | biostudies-other

3-Amino-benzoic acid-4,4'-bipyridine (2/3).

Project description:The asymmetric unit of the title compound, 3C(10)H(8)N(2)·2C(7)H(7)NO(2), consists of three mol-ecules of 4,4'-bipyridine (bpy) and two mol-ecules of 3-amino-benzoic acid (bza). Two mol-ecules of bza and two mol-ecules of bpy are connected via O-H?N, N-H?N and N-H?O hydrogen bonds, forming forming infinite double-stranded zigzag chains along the c axis. The third mol-ecule of bpy is linked to the chain by weak C-H?O inter-actions. Adjacent chains are linked via ?-? inter-actions [centroid-centroid distances = 3.759?(3)-3.928?(3)?Å] involving the pyridine rings of bpy mol-ecules, resulting in a sheet-like structure parallel to (100). These sheets are stacked via C-H?? inter-actions, resulting finally in the formation of a three-dimensional supra-molecular structure.

| S-EPMC3415010 | biostudies-literature

Crystal structure of [propane-1,3-diylbis(piperidine-4,1-di-yl)]bis-[(pyridin-4-yl)methanone]-4,4'-oxydi-benzoic acid (1/1).

Project description:In the title co-crystal, C25H32N4O2·C14H10O5, mol-ecules are connected into supra-molecular chains aligned along [102] by O-H?N hydrogen bonding. These aggregate into supra-molecular layers oriented parallel to (20-1) by C-H?O inter-actions. These layers then stack in an ABAB pattern along the c crystal direction to give the full three-dimensional crystal structure. The central chain in the dipyridylamide has an anti-anti conformation. The dihedral angle between the aromatic ring planes is 29.96?(3)°. Disorder is noted in some of the residues in the structure and this is manifested in two coplanar dispositions of one statistically disordered carb-oxy-lic acid group.

| S-EPMC4186108 | biostudies-literature

4,4'-(Propane-1,3-di-yl)dibenzoic acid.

Project description:The complete molecule of the title compound, C(17)H(16)O(4), is generated by crystallographic twofold symmetry, with the central C atom lying on the rotation axis and a dihedral angle between the benzene rings of 81.9?(2)°. In the crystal, mol-ecules are linked by O-H?O hydrogen bonding between carboxyl groups, forming one-dimensional supra-molecular chains.

| S-EPMC2969863 | biostudies-other

Propane-1,3-diyl bis-(pyridine-4-carboxyl-ate).

Project description:The title compound. C(15)H(14)N(2)O(4), (I), has a gauche-gauche (O/C/C/C-O/C/C/C or GG) conformation and is a positional isomer of propane-1,3-diyl bis-(pyridine-3-carboxyl-ate), (II). The mol-ecule of (I) lies on a twofold rotation axis, which passes through the central C atom of the aliphatic chain, giving one half-mol-ecule per asymmetric unit. There is excellent agreement of the geometric parameters of (I) and (II). The most obvious differences between them are the O/C/C/C-O/C/C/C torsion angles [56.6?(2)° in (I) and 174.0?(3)/70.2?(3)° in (II) for GG and TG conformations, respectively] and the dihedral angle between the planes of the aromatic rings [80.3?(10)° in (I) and 76.5?(3)° in (II)]. The crystal structure is stabilized by weak C-H? N and C-H? O hydrogen bonding.

| S-EPMC2979147 | biostudies-literature

Propane-1,3-diyl bis-(pyridine-3-carboxyl-ate).

Project description:The title compound, C(15)H(14)N(2)O(4), has a trans-gauche [O/C/C/C-O/C/C/C] (TG) conformation. The angle between the planes of aromatic rings is 76.4 (3)°. The crystal structure is stabilized by van der Waals inter-actions and C-H⋯O hydrogen bonds. The crystal used was a non-merohedral twin with a fractional contribution of the minor component of 0.443 (5).

| S-EPMC2983924 | biostudies-literature

Hemi(4,4'-bipyridinium) hexa-fluorido-phosphate bis-(4-amino-benzoic acid) 4,4'-bipyridine monohydrate.

Project description:In the title compound, 0.5C(10)H(10)N(2) (2+)·PF(6) (-)·C(10)H(8)N(2)·2C(7)H(7)NO(2)·H(2)O, the cation is located on a center of symmetry. The crystal structure is determined by a complex three-dimensional network of inter-molecular O-H?O, O-H?N, N-H?N and N-H?F hydrogen bonds. ?-? stacking inter-actions between neighboring pyridyl rings are also present; the centroid-centroid distance is 3.643?(5)?Å. The hexa-fluoridophosphate anion is disordered over two positions with site-occupancy factors of ca 0.6 and 0.4.

| S-EPMC2968380 | 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