Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Amino-3-methyl-benzoic acid-1,2-bis-(4-pyrid-yl)ethane (1/1).

ABSTRACT: In the crystal structure of the title 1:1 adduct, C(12)H(12)N(2)·C(8)H(9)NO(2), the 4-amino-3-methyl-benzoic acid mol-ecules and 1,2-bis-(4-pyrid-yl)ethane mol-ecules are linked by inter-molecular O-H?N, N-H?O and N-H?N hydrogen bonds, forming a two-dimensional supra-molecular network parallel to (001). In the 1,2-bis-(4-pyrid-yl)ethane mol-ecule, the two pyridine rings are twisted to each other by a dihedral angle of 12.12?(8)°. The non-H atoms of the 4-amino-3-methyl-benzoic acid mol-ecule are almost coplanar, the maximum atomic deviation being 0.029?(1)?Å. Weak C-H?? inter-actions are present in the crystal structure.

SUBMITTER: Lush SF

PROVIDER: S-EPMC3052056 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Amino-3-methyl-benzoic acid-1,2-bis-(4-pyrid-yl)ethane (1/1).

Lush Shie Fu SF Chen Chong Wei CW Yang Chieh C Shen Fwu Ming FM

Acta crystallographica. Section E, Structure reports online 20110219 Pt 3

In the crystal structure of the title 1:1 adduct, C(12)H(12)N(2)·C(8)H(9)NO(2), the 4-amino-3-methyl-benzoic acid mol-ecules and 1,2-bis-(4-pyrid-yl)ethane mol-ecules are linked by inter-molecular O-H⋯N, N-H⋯O and N-H⋯N hydrogen bonds, forming a two-dimensional supra-molecular network parallel to (001). In the 1,2-bis-(4-pyrid-yl)ethane mol-ecule, the two pyridine rings are twisted to each other by a dihedral angle of 12.12 (8)°. The non-H atoms of the 4-amino-3-methyl-benzoic acid mol-ecule are ...[more]

PMID: 21522404

Similar Datasets

4-Amino-benzoic acid-1,2-bis-(4-pyrid-yl)ethane (2/1).

Project description:In the title compound, C(12)H(12)N(2)·2C(7)H(7)NO(2), the 4-amino-benzoic acid mol-ecules are linked by O-H?N hydrogen bonds to 1,2-bis-(4-pyrid-yl)ethane, forming linear hydrogen bonded chains parallel to [21]. The structure exhibits a hydrogen-bonding network involving COOH?N(pyrid-yl) and amine and carb-oxy-lic N-H? O inter-actions. In addition, ?-? stacking inter-actions [centroid-centroid distance = 3.8622?(14)?Å] are also present.

| S-EPMC3006685 | biostudies-other

3-Amino-benzoic acid-1,2-bis-(4-pyrid-yl)ethane (1/1).

Project description:The asymmetric unit of the title compound, C(12)H(12)N(2)·C(7)H(7)NO(2), contains two 3-amino-benzoic acid mol-ecules and two 1,2-bis-(4-pyrid-yl)ethane mol-ecules. In the two 1,2-bis-(4-pyrid-yl)ethane mol-ecules, the dihedral angles between the pyridyl rings are 2.99?(9) and 46.78?(8)°. In the crystal, the mol-ecules associate through amine and carboxyl group N-H?O=C inter-actions between one of the 3-amino-benzoic acid mol-ecules and one of the 1,2-bis-(4-pyrid-yl)ethane mol-ecules, generating R(2) (2)(14) dimers, which are extended head-to-tail via amine and pyridine N-H?N hydrogen bonds. Inter-molecular O-H?N, N-H?O, N-H?N and C-H?O hydrogen bonding are observed in the crystal structure. C-H?? and ?-? stacking inter-actions [centroid-centroid distance = 3.9985?(10)?Å] are also present.

| S-EPMC2979085 | biostudies-other

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

N,N'-Bis(2-amino-benz-yl)ethane-1,2-diaminium bis-(4-methyl-benzene-sulfonate).

Project description:The title salt, C(16)H(24)N(4) (2+)·2C(7)H(7)O(3)S(-), crystallizes with the dication situated on an inversion center and the anion in a general position. The cation contains two ammonium and two free amine groups, and the observed conformation for the chain linking the benzene rings is different from that found in the free tetra-amine and in the fully protonated tetra-amine. All amine and ammonium H atoms of the cation form hydrogen bonds with eight symmetry-related anions, using the sulfonate O atoms as acceptors. This arrangement for the ions precludes any π-π contacts between benzene rings in the crystal.

| S-EPMC3238895 | biostudies-literature

(E)-1,2-Bis(4-methyl-phen-yl)ethane-1,2-dione.

Project description:In the mol-ecule of the title compound, C(16)H(14)O(2), a substituted benzil, the dicarbonyl unit has an s-trans conformation. This conformation is substanti-ated by the O-C-C-O torsion angle of 108.16 (15)°. The dihedral angle between the two aromatic rings is 72.00 (6)°. In the crystal structure, neighbouring mol-ecules are linked together by weak inter-molecular C-H⋯O hydrogen bonds and weak inter-molecular C-H⋯π inter-actions. In addition, the crystal structure is further stabilized by inter-molecular π-π inter-actions with centroid-centroid distances in the range 3.6000 (8)-3.8341 (8) Å.

| S-EPMC2962226 | biostudies-literature

1-[2-(Benzyl-amino)-4-pyrid-yl]-2-(4-fluoro-phen-yl)ethane-1,2-dione.

Project description:The crystal structure of the title compound, C(20)H(15)FN(2)O(2), contains two crystallographically independent mol-ecules, which are related by a pseudo-inversion center and linked into dimers via inter-molecular N-H?N hydrogen bonds. The 4-fluoro-phenyl ring of mol-ecule A makes dihedral angles of 17.17?(16) and 62.25?(15)°, respectively, with the phenyl and pyridine rings. The 4-fluoro-phenyl ring of mol-ecule B makes dihedral angles of 8.50?(16) and 64.59?(15)°, respectively, with the phenyl and pyridine rings. The dihedral angle between the pyridine ring and the phenyl ring of mol-ecule A [60.97?(15)°] is bigger than in mol-ecule B [59.49?(15)°]. The dihedral angle between the two pyridine rings is 1.37?(14)° and between the two phenyl rings is 3.64?(16)°.

| S-EPMC2969582 | biostudies-literature

N,N'-{[Ethane-1,2-diylbis(-oxy)]bis-(ethane-2,1-di-yl)}bis-(4-methyl-benzene-sulfonamide).

Project description:The asymmetric unit of the title compound, C(20)H(28)N(2)O(6)S(2), contains one half-mol-ecule, related to the other half by a twofold rotation axis. The two aromatic rings of the mol-ecule make a dihedral angle of 50.91 (7)°. The O-CH(2)-CH(2)-O and N-CH(2)-CH(2)-O fragments both adopt gauche conformations, with torsion angles of 76.0 (4) and 70.4 (3)°, respectively. In the crystal, adjacent mol-ecules are linked through N-H⋯O hydrogen bonds into chains along the a-axis direction. The chains are further connected via C-H⋯O inter-actions into a two-dimensional supra-molecular network in the ac plane.

| S-EPMC3393259 | biostudies-literature

N,N'-Bis(2-amino-benz-yl)ethane-1,2-diaminium dinitrate.

Project description:In the title salt, C16H24N4 (2+)·2NO3 (-), both the cation and anion are placed in general positions, although the cation displays non-crystallographic inversion symmetry, with the aliphatic chain extended in an all-trans conformation. The benzene rings are almost parallel, with a dihedral angle between their mean planes of 3.3 (6)°. The nitrate ions are placed in the vicinity of the protonated amine groups, forming efficient N-H⋯O inter-ion hydrogen bonds. Each nitrate ion in the asymmetric unit bridges two symmetry-related cations, forming an R 4 (4)(18) ring, a common motif in organic ammonium nitrate salts. This results in the formation of chains along [010] with alternating cations and anions. The neutral amine groups are involved in slightly weaker N-H⋯O hydrogen bonds with the nitrate O atoms, and there are also a number of C-H⋯O hydrogen bonds present. The resulting supra-molecular structure is based on a two-dimensional network extending in the ab plane.

| S-EPMC3884311 | biostudies-literature

[Oxalylbis(aza-nedi-yl)]bis-{[amino-(2-pyrid-yl)methyl-ene]ammonium}.

Project description:The title compound, C(14)H(16)N(8)O(2) (2+)·2ClO(4) (-), was prepared by reaction of bis-[amino-(2-pyrid-yl)methyl-ene]oxalohydrazide with perchloric acid. The mol-ecular symmetry is C(i) and thus the asymmetric unit comprises one half-mol-ecule. The dihedral angle between the aromatic ring and the plane of the oxamide group is 70.8 (3)°. The perchlorate anions and the cations are connected by inter-molecular N-H⋯O hydrogen bonds.

| S-EPMC2969094 | biostudies-literature

3-(4-Pyrid-yl)benzoic acid.

Project description:The mol-ecule of the title compound, C(12)H(9)NO(2), is not planar, the benzene and pyridine rings making a dihedral angle of 32.14 (7)°. The carb-oxy group is slightly twisted with respect to the benzene ring by 11.95 (10)°. In the crystal structure, inter-molecular O-H⋯N hydrogen bonds link neighboring mol-ecules into infinite chains along the c axis.

| S-EPMC2969741 | 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