Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

{2,2-Bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis-(N,N-di-methyl-formamide)copper(II) bis-(hexa-fluoridoantimonate).

ABSTRACT: In the title compound, [Cu(C(17)H(30)N(2)O(2))(C(3)H(7)NO)(2)][SbF(6)](2), which is a potential catalyst in the asymmetric Gosteli-Claisen rearrangement, the Cu atom adopts a distorted cis-CuN(2)O(2) square-planar geometry arising from N,N'-bidentate coordin-ation by the chiral ligand and two O-bonded dimethyl-formamide mol-ecules. Two short C-H?O contacts occur within the ligand and two weak inter-molecular C-H?F bonds may help to establish the packing.

SUBMITTER: Rehbein J

PROVIDER: S-EPMC2969361 | biostudies-literature | 2009

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

{2,2-Bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis-(N,N-di-methyl-formamide)copper(II) bis-(hexa-fluoridoantimonate).

Rehbein Julia J Schürmann Markus M Preut Hans H Hiersemann Martin M

Acta crystallographica. Section E, Structure reports online 20090606 Pt 7

In the title compound, [Cu(C(17)H(30)N(2)O(2))(C(3)H(7)NO)(2)][SbF(6)](2), which is a potential catalyst in the asymmetric Gosteli-Claisen rearrangement, the Cu atom adopts a distorted cis-CuN(2)O(2) square-planar geometry arising from N,N'-bidentate coordin-ation by the chiral ligand and two O-bonded dimethyl-formamide mol-ecules. Two short C-H⋯O contacts occur within the ligand and two weak inter-molecular C-H⋯F bonds may help to establish the packing. ...[more]

PMID: 21582678

Similar Datasets

{2,2-Bis[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]propane}-bis-(N,N-dimethyl-formamide)-copper(II) bis-[hexa-fluoridoanti-monate(V)].

Project description:In the title compound, [Cu(C(15)H(26)N(2)O(2))(C(3)H(7)NO)(2)][SbF(6)](2), which is a potential catalyst in the catalytic asymmetric Gosteli-Claisen rearrangement, the central Cu(II) atom is in a nearly square-planar cis-N(2)O(2) environment in the cation arising from its coordination by an N,N-bidentate 2,2-bis-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]propane ligand and two O-bonded N,N-dimethyl-formamide mol-ecules. Two SbF(6) (-) anions are positioned on opposite sides of the plane through the CuN(2)O(2) unit, generating an axially distorted CuN(2)O(2)F(2) octa-hedral geometry for the metal ion.

| S-EPMC3011664 | biostudies-literature

N-{2-[(4S)-4-tert-Butyl-4,5-dihydro-1,3-oxazol-2-yl]phen-yl}-5,6-diphenyl-1,2,4-triazin-3-amine.

Project description:The title compound, C(28)H(27)N(5)O, was synthesized using palladium cross-coupling amination of 3-bromo-5,6-diphenyl-1,2,4-triazine with 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline. The oxazoline ring is almost planar, with a maximum atomic deviation of 0.023 (5) Å. The phenyl rings make dihedral angles of 29.0 (1) and 54.6 (1)° with the triazine ring while the benzene ring makes a dihedral angle of 0.6 (1)° with the oxazoline ring. The conformation of the mol-ecule is influenced by strong intra-molecular N-H⋯N and weak C-H⋯N hydrogen bonds. In the crystal, screw-axis related mol-ecules are linked into supra-molecular chains by inter-molecular C-H⋯O hydrogen bonds. π-π stacking is observed between the oxazoline and triazine rings of adjacent mol-ecules, with a centroid-centroid distance of 3.749 (2) Å.

| S-EPMC3052057 | biostudies-literature

1,3-Bis(4-tert-butyl-benz-yl)-4,5-dihydro-imidazolium chloride monohydrate.

Project description:In the title compound, C(25)H(35)N(2) (+)·Cl(-)·H(2)O, the imidazolidine ring adopts a twisted conformation, with a pseudo-twofold axis passing through the N-C-N carbon and the opposite C-C bond. The N-C-N fragment of the imidazolidine ring shows some degree of both double- and single-bond character due to partial electron delocalization. One of the tert-butyl groups is disordered over two conformations with occupancies of 0.714?(8) and 0.286?(8). In the crystal, O-H?Cl and C-H?O hydrogen bonds help to establish the packing.

| S-EPMC2968238 | biostudies-literature

Tetra-kis[?-1,3-bis-(4,5-dihydro-1,3-oxazol-2-yl)benzene-?(2)N:N']tris-ilver(I) tris-(hexa-fluoridophosphate).

Project description:In the title compound, [Ag(3)(C(12)H(12)N(2)O(2))(4)](PF(6))(3), one Ag(I) ion, lying on a twofold rotation axis, is coordinated by four N atoms from four 1,3-bis-(4,5-dihydro-1,3-oxazol-2-yl)benzene (L) ligands in a distorted tetra-hedral geometry and the other Ag(I) ion is coordinated by two N atoms from two L ligands in a bent arrangement [N-Ag-N = 169.03?(17)°]. Two L ligands adopt a syn conformation, while the other two adopt an anti conformation. They bridge adjacent Ag(I) ions, forming a trinuclear complex. One of the PF(6) (-) anions is half-occupied, with the P atom located on a twofold rotation axis. The PF(6) (-) anions link the complex mol-ecules via Ag?F inter-actions [2.80?(2) and 2.85?(2)?Å] into a polymeric chain along [100].

| S-EPMC3435593 | biostudies-literature

4,5-Bis(2,4-di-tert-butyl-phen-oxy)phthalonitrile.

Project description:In the title compound, C(36)H(44)N(2)O(2), the dihedral angles between the phthalonitrile ring and the two di-tert-butyl-benzene rings are 68.134 (8) and 70.637 (11)°. The two nitrile groups are almost coplanar with the phthalonitrile ring except for one of the N atoms which deviates from the plane by 0.125 (4) Å. One of the tert-butyl groups is disordered over two orientations, with refined occupancies of 0.814 (6) and 0.186 (6). Intra-molecular C-H⋯O inter-actions stabilize the molecular structure. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions.

| S-EPMC3051978 | biostudies-literature

2,6-Bis[(S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine.

Project description:The commercially available title compound, C(25)H(23)N(3)O(2), has been known since 1993 [Nesper et al. (1993 ?). Helv. Chim. Acta, 76, 2239-2249], but has not been structurally characterized until now. In the free ligand, the N atoms of both oxazoline rings point in opposite directions. The phenyl rings make dihedral angles of 30.56?(5) and 84.57?(3)° with the pyridine ring and 72.85?(3)° with each other.

| S-EPMC3089107 | biostudies-literature

4-tert-Butyl-3',4'-bis-(4-methyl-phen-yl)-3,4-dihydro-1H,4'H-spiro-[naphthalene-2,5'-[1,2]oxazol]-1-one.

Project description:In the title compound, C(30)H(31)NO(2), the cyclo-hexa-none ring in the naphthalene fused-ring system adopts a half-chair conformation, presumably due to conjugation of the benzene ring. The naphthalene ring system makes dihedral angles of 86.63?(7), 65.15?(8) and 63.18?(8)° with respect to the two methyl-benzene planes and the 1,2-oxazole ring system. Inter-molecular C-H?O and C-H?N hydrogen bonding and C-H?? inter-actions stabilize the crystal structure. The H atoms of the two methyl groups of the methyl-phenyl groups are disordered over two positions with equal occupancies.

| S-EPMC3152001 | biostudies-literature

μ-Bromido-dibromido-μ-hydroxido-bis-[(4S)-2-halo-6-(4-isopropyl-4,5-dihydro-oxazol-2-yl)pyridine]dicopper(II) (halo: Cl/Br = 3:1).

Project description:The crystal structure of the title complex, [Cu(2)Br(3)(OH)(C(11)H(13)Br(0.5)Cl(1.5)N(2)O)(2)], consists of two (2-halo-6-oxazolin-yl)pyridine·CuBr units bridged by a Br atom and a hydroxide group. The Cu(II) atoms are five-coordinate with an (N,N)BrCu(Br)(OH) distorted tetra-gonal-pyramidal core, and relatively short contacts to the bridging atoms (Cu-μ-OH and Cu-μ-Br). There are two symmetry-independent half-mol-ecules in the asymmetric unit, which differ only in the arrangement of the isopropyl group. The mol-ecules are located on a twofold rotation axes.

| S-EPMC2914915 | biostudies-literature

2-(4,5-Dihydro-1,3-oxazol-2-yl)quinoline.

Project description:The title compound, C(12)H(10)N(2)O, is approximately planar. The angle between the quinoline and 4,5-dihydro-oxazole ring systems is 11.91?(12)°. The mol-ecules pack into a herringbone array with no significant ?-? inter-actions. The dihydro-oxazole N and O atoms are disordered over two positions, with almost equal site occupancy factors.

| S-EPMC2915222 | biostudies-literature

Poly[[?-1,4-bis-(4,5-dihydro-1,3-oxazol-2-yl)benzene-?N:N']di-?-bromido-cadmium].

Project description:In the title coordination polymer, [CdBr(2)(C(12)H(12)N(2)O(2))](n), the Cd(II) ion, situated on an inversion centre, is coordinated by four bridging Br atoms and two N atoms from two 1,4-bis-(4,5-dihydro-1,3-oxazol-2-yl)benzene (L) ligands in a distorted octa-hedral geometry. The L ligand, which also lies across an inversion centre, bridges two Cd(II) ions, forming layers parallel to (010).

| S-EPMC3212171 | 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