Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N,N'-Bis[4-(trifluoro-meth-yl)phen-yl]pyridine-2,6-dicarboxamide.

ABSTRACT: In the title mol-ecule, C(21)H(13)F(6)N(3)O(2), the pyridine ring forms dihedral angles of 1.7?(1) and 5.2?(1)° with the two benzene rings. In the crystal structure, inter-molecular N-H?O hydrogen bonds and ??? inter-actions [centroid-centroid distance of 3.628?(3)?Å between aromatic rings] link mol-ecules into stacks along the c axis. The two trifluoro-methyl groups are each rotationally disordered between two orientations, with occupancy ratios of 0.58?(1):0.42?(1) and 0.55?(1):0.45?(1).

SUBMITTER: Chen L

PROVIDER: S-EPMC2979671 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N,N'-Bis[4-(trifluoro-meth-yl)phen-yl]pyridine-2,6-dicarboxamide.

Chen Le L He Hongwu H Peng Hao H

Acta crystallographica. Section E, Structure reports online 20100120 Pt 2

In the title mol-ecule, C(21)H(13)F(6)N(3)O(2), the pyridine ring forms dihedral angles of 1.7 (1) and 5.2 (1)° with the two benzene rings. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds and π⋯π inter-actions [centroid-centroid distance of 3.628 (3) Å between aromatic rings] link mol-ecules into stacks along the c axis. The two trifluoro-methyl groups are each rotationally disordered between two orientations, with occupancy ratios of 0.58 (1):0.42 (1) and 0.55 (1):0.45 (1). ...[more]

PMID: 21579825

Similar Datasets

N,N'-Bis(8-quinol-yl)pyridine-2,6-dicarboxamide.

Project description:In the mol-ecule of the title compound, C(25)H(17)N(5)O(2), the pyridyl ring is oriented at dihedral angles of 8.90?(3) and 28.67?(4)° with respect to the two planar quinolyl ring systems. Intra-molecular N-H?N hydrogen bonds result in the formation of four planar five-membered rings, two of which are nearly coplanar with the adjacent quinolyl ring systems.

| S-EPMC2960269 | biostudies-literature

2,6-Bis(trifluoro-meth-yl)benzoic acid.

Project description:The title compound, C(9)H(4)F(6)O(2), contains two mol-ecules in the asymmetric unit, one of which exhibits disorder in both of its trifluoro-methyl groups. The dihedral angles between the benzene ring and the carboxyl group are 71.5?(2) and 99.3?(2)° in the two independent mol-ecules. The compound exhibits a catemeric structure resulting from inter-molecular O-H?O hydrogen bonding between the carboxyl groups.

| S-EPMC2969748 | biostudies-literature

2,6-Bis(bromo-meth-yl)pyridine.

Project description:In the title mol-ecule, C7H7Br2N, the C-Br vectors of the bromo-methyl groups extend to opposite sides of the pyridine ring and are oriented nearly perpendicular to its plane. In the crystal, the mol-ecules related by a c-glide-plane operation are arranged into stacks along the c axis, with centroid-centroid distances between neighboring aromatic rings of 3.778?(2)?Å. A short Br?Br contact of 3.6025?(11)?Å is observed within a pair of inversion-related mol-ecules.

| S-EPMC3914046 | biostudies-literature

N,N'-Bis(4-bromo-phen-yl)pyridine-2,6-dicarboxamide.

Project description:The mol-ecule of the title compound, C19H13Br2N3O2, lies about a twofold rotation axis. The benzene ring makes dihedral angles of 8.9?(2) and 16.4?(2)° with the central pyridine ring and the second benzene ring, respectively. An intra-molecular N-H?N contact occurs. In the crystal, mol-ecules are connected by pairs of N-H?O hydrogen bonds into chains along the c axis.

| S-EPMC3588504 | biostudies-other

Diethyl 2,6-dihy-droxy-4-(3-nitro-phen-yl)-2,6-bis-(trifluoro-meth-yl)piperidine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(19)H(20)F(6)N(2)O(8), the eth-oxy and ethyl groups are disordered over two sets of sites, with occupancy ratios of 0.212?(18):0.788?(18) and 0.746?(6):0.254?(6), respectively. The piperidine ring adopts a chair conformation. In the mol-ecule, intra-molecular O-H?O hydrogen bonds form two S(6) ring motifs. In the crystal, mol-ecules are linked via O-H?O and C-H?O hydrogen bonds, forming dimers.

| S-EPMC3275076 | biostudies-literature

rac-N,N'-Bis(1-ferrocen-yleth-yl)pyridine-2,6-dicarboxamide.

Project description:The title compound, [Fe(2)(C(5)H(5))(2)(C(21)H(21)N(3)O(2))], a potential novel N,N',N''-tridentate ligand with (non-crystallographic) C(2) axial symmetry, adopts a U-shaped molecular conformation.

| S-EPMC2968490 | biostudies-literature

Bis{N(2),N(6)-bis-[(pyridin-3-yl)meth-yl]pyridine-2,6-dicarboxamide-?N}bis-(methanol-?O)bis-(thio-cyanato-?N)cobalt(II).

Project description:In the title compound, [Co(NCS)(2)(C(19)H(17)N(5)O(2))(2)(CH(3)OH)(2)], the Co(II) atom lies on an inversion center and is coordinated by two isothio-cyanate N atoms, two O atoms of methanol mol-ecules and two pyridine N atoms in a slightly distorted octa-hedral environment. Inter-molecular O-H?O and N-H?N hydrogen bonds join the complex mol-ecules into layers parallel to the bc plane.

| S-EPMC3379100 | biostudies-literature

1,1-Bis[4-(trifluoro-meth-yl)phen-yl]germetane.

Project description:The inter-nal C-Ge-C bond angle in the germacyclo-butane ring of the title compound, C(17)H(14)F(6)Ge or [Ge(C(3)H(6))(C(7)H(4)F(3))(2)], is 77.8?(3)°. The -CF(3) groups display rotational disorder [occupancies 0.604?(14):0.396?(14) and 0.410?(6):0.411?(6):0.179?(3)] and the germacyclo-butane ring also shows disorder [occupancies 0.604?(14):0.396?(14)].

| S-EPMC2977636 | biostudies-literature

1,2-Bis{bis-[4-(trifluoro-meth-yl)phen-yl]phosphino}ethane.

Project description:Crystals of the title compound, C(30)H(20)F(12)P(2) or R(2)PCH(2)CH(2)PR(2) (R = 4-C(6)H(4)CF(3)), were inadvertently prepared while attempting to recrystallize a crude sample of trans-Re(Cl)(N(2))(R(2)PCH(2)CH(2)PR(2))(2) from diethyl ether. The molecule lies on a center of inversion. One of the rings lies approximately in the P-C-C-P plane; the dihedral angle is 174.53°.The other ring is not quite perpendicular; the dihedral angle is 71.1°. The compound is isostructural with the R = Ph, 4-C(6)H(4)CH(3) and 4-C(6)H(4)CH(2)CH(3) analogues. It is well known that the basicity of phosphines and diphosphines can be altered by changing the electron-donating ability of R; however, the structural parameters for the title compound do not significantly differ from those of the aforementioned substituted-phenyl compounds.

| S-EPMC2960220 | biostudies-literature

Two N,N'-bis-(pyridin-4-yl)pyridine-2,6-dicarboxamide coordination compounds.

Project description:The molecular structures of tetra-aqua-[N,N'-bis-(pyridin-4-yl)pyridine-2,6-dicar-boxamide]-sulfatomanganese(II) dihydrate, [Mn(SO4)(C17H13N5O2)(H2O)4]·2H2O or [Mn(H2L1)(SO4)(H2O)4]·2H2O, (I), and tetra-aqua-bis[N,N'-bis-(pyridin-4-yl)pyridine-2,6-dicar-boxamide]cadmium(II) sulfate tetra-hydrate, [Cd(C17H13N5O2)2(H2O)4]SO4·4H2O or [Cd(H2O)4(H2L1)2]·SO4·4H2O, (II), both contain a central metal atom in a distorted octa-hedral geometry coordinated equatorially by four oxygen atoms from water mol-ecules. In (I), the axial positions are occupied by a nitro-gen atom from H2L1 and an oxygen atom from the sulfate anion, whereas in (II), the axial positions contain two nitro-gen atoms from two different H2L1 ligands and the sulfate anion acts as the charge-balancing ion. ?-? stacking between pyridine rings and a network of hydrogen bonds involving the water molecules and the sulfate anions play a crucial role in the mol-ecular self-assembly of the two structures.

| S-EPMC6073001 | 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