Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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)°.

SUBMITTER: Jahns H

PROVIDER: S-EPMC2969582 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Jahns Hartmut H Koch Pierre P Schollmeyer Dieter D Laufer Stefan S

Acta crystallographica. Section E, Structure reports online 20090529 Pt 6

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 ...[more]

PMID: 21583289

Similar Datasets

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

Project description:The title compound, C(14)H(8)F(2)O(2), is a substituted benzil with an s-trans conformation of the dicarbonyl unit. This conformation is also shown by the O-C-C-O torsion angle of -110.65 (12)°. An unusual feature of the structure is the length, 1.536 (2) Å, of the central C-C bond connecting the carbonyl units, which is significantly longer than a normal Csp(2)-Csp(2) single bond. This is probably the result of decreasing the unfavourable vicinal dipole-dipole inter-actions by increasing the distance between the two electronegative O atoms [O⋯O = 3.1867 (12) Å] and allowing orbital overlap of the dione with the π system of the benzene rings. The dihedral angle between the aromatic rings is 64.74 (5)°. In the crystal structure, neighbouring mol-ecules are linked together by weak inter-molecular C-H⋯O (× 2) hydrogen bonds. In addition, the crystal structure is further stabilized by inter-molecular π-π inter-actions with centroid-centroid distances in the range 3.6416 (6)-3.7150 (7) Å.

| S-EPMC2962135 | biostudies-literature

Crystal structure of 1,2-bis-(3,5-di-fluoro-phen-yl)ethane-1,2-dione.

Project description:The title compound, C14H6F4O2, crystallizes with half of a mol-ecule per asymmetric unit and exhibits bond lengths and angles typical of α-diketones. A network of C-H⋯F contacts and π-π stacking inter-actions is observed within the structure.

| S-EPMC8382065 | 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-Bis{2-[2-(trimethyl-sil-yl)ethyn-yl]phen-yl}ethane-1,2-dione.

Project description:The title compound, C(24)H(26)O(2)Si(2), has C(2) crystallographic symmetry. The dihedral angle between the aromatic rings is 84.5 (2)°. The acetyl-ene group is slightly non-linear, with angles at the acetyl-ene C atoms of 175.7 (2) and 177.0 (2)°. In the crystal structure, only van de Waals interactions occur.

| S-EPMC3435835 | biostudies-literature

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

Project description: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⋯π inter-actions are present in the crystal structure.

| S-EPMC3052056 | biostudies-literature

3''-(2-Fluoro-benzyl-idene)-4'-(2-fluoro-phen-yl)-1'-methyl-dispiro-[acenaphthyl-ene-1,2'-pyrrolidine-3',1''-cyclo-penta-ne]-2,2''-dione.

Project description:In the title compound, C(33)H(25)F(2)NO(2), the acenaphthene ring system forms dihedral angles of 50.93 (14) and 36.89 (14)° with the benzene rings. The pyrrolidine and cyclo-penta-none rings adopt envelope (with the N atom as the flap) and twisted conformations, respectively. In the crystal, C-H⋯O and C-H⋯F inter-actions link the mol-ecules.

| S-EPMC3569782 | biostudies-literature

2,2'-[(1S,2S)-1,2-Bis(2-hy-droxy-phen-yl)ethane-1,2-di-yl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate.

Project description:In the title compound, C30H20N2O6·C2H6O·0.5H2O, the solvent water mol-ecule lies on a twofold rotation axis. The dihedral angle between the essentially planar isoindole ring systems [maximum deviations = 0.028?(1) and 0.022?(1)?Å] is 47.12?(5)°. The dihedral angle between the benzene rings is 81.32?(7)°. In the crystal, the components are linked into a three-dimensional network via O-H?O hydrogen bonds.

| S-EPMC3588493 | biostudies-literature

1,2-Bis(4-amino-phen-oxy)ethane.

Project description:The mol-ecule of the title compound, C(14)H(16)N(2)O(2), is located on a crystallographic twofold rotation axis. The central O-C-C-O bridge adopts a gauche conformation. One of the amine H atoms is disordered over two equally occupied positions. The crystal structure is stabilized by N-H?O and N-H?N hydrogen bonds.

| S-EPMC2961458 | biostudies-literature

1,2-Bis(2,4,6-trinitro-phen-yl)ethane.

Project description:The title compound, C(14)H(8)N(6)O(12), is centrosymmetric, the mid-point of the central C-C bond being located on an inversion centre. Two of the three independent nitro groups are disordered over two sites, with a site-occupancy ratio of 0.513?(3):0.487?(3). Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3247438 | biostudies-literature

1,1'-(Ethane-1,2-di-yl)bis-(indoline-2,3-dione).

Project description:The mol-ecule of the title compound, C(18)H(12)N(2)O(4), is situated on a crystallographic centre of symmetry. The mol-ecule has a zigzag structure, with two parallel symmetry-related indoline-2,3-dione fragments linked by an ethyl-ene group at each N atom. In the crystal, the mol-ecules stack in columns along the b axis. There are two such columns in the structure. The mol-ecules within each column are parallel; however, the mol-ecules in the two columns differ in the respective orientation of the indoline-2,3-dione fragments. In one column, they are approximately parallel to (112), while in the other they are approximately parallel to (12). The inter-planar angle between the indoline-2,3-dione fragments in the two columns is 80.83?(3)°. The mol-ecules within each column are related by mutual displacement of their centres of symmetry, that is (0, ±1/2, ±1/2). The packing between the mol-ecules is provided by weak inter-actions only, viz. C-H?O hydrogen bonds and ?-? [centroid-centroid distance = 3.8745?(8)?Å] and C=O?? inter-actions.

| S-EPMC3006689 | 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