Browse
Submit Data
Databases
API
Help

Dataset Information

30 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-(4-Methyl-phen-yl)-2,10-dioxo-3,9-dioxa-6-aza-1(1,1')-ferrocenacyclo-deca-phane.

ABSTRACT: In the title compound, [Fe(C(23)H(23)NO(4))], the two cyclo-penta-dienyl (Cp) rings are nearly parallel, with a dihedral angle of 2.1?(1)°. The distance between the centroids of the Cp rings is 3.277?(8)?Å. The relative orientation of the two Cp rings is characterized by a torsion angle of -64.3?(3)° defined by the two centroids and two substituted atoms.

SUBMITTER: Leng X

PROVIDER: S-EPMC3011774 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-(4-Methyl-phen-yl)-2,10-dioxo-3,9-dioxa-6-aza-1(1,1')-ferrocenacyclo-deca-phane.

Leng Xin X Yang Bingqin B Cui Lin L Liu Bo B

Acta crystallographica. Section E, Structure reports online 20101106 Pt 12

In the title compound, [Fe(C(23)H(23)NO(4))], the two cyclo-penta-dienyl (Cp) rings are nearly parallel, with a dihedral angle of 2.1 (1)°. The distance between the centroids of the Cp rings is 3.277 (8) Å. The relative orientation of the two Cp rings is characterized by a torsion angle of -64.3 (3)° defined by the two centroids and two substituted atoms. ...[more]

PMID: 21589228

Similar Datasets

4-Methyl-2,7-dioxo-3,6-dioxa-1(1,1')-ferrocenacyclo-hepta-phane.

Project description:In the title compound, [Fe(C(15)H(14)O(4))], the two cyclo-penta-dienyl (Cp) rings are nearly parallel, making a dihedral angle of 2.6 (1)°. The distance between the centroids of the Cp rings is 3.309 (8) Å. The relative orientation of the two Cp rings is characterized by a torsion angle of -43.99 (6)° defined by the two centroids and the two substituted C atoms.

| S-EPMC3151989 | biostudies-literature

2,10-Dihydr-oxy-13-methyl-13-aza-tetra-cyclo-[9.3.1.0.0]penta-deca-3(8),4,6-triene-9,15-dione.

Project description:In the title compound, C(15)H(15)NO(4), the n-methyl-piperidone ring adopts a chair conformation and both five-membered rings adopt a twist conformation. An intra-molecular O-H?O hydrogen bond is observed. Inversion-related mol-ecules are linked into R(2) (2)(10) dimers by pairs of O-H?O hydrogen bonds. The crystal structure is further stabilized by C-H?O hydrogen bonds.

| S-EPMC2969762 | biostudies-literature

Methyl 9-(4-meth-oxy-phen-yl)-19-methyl-3,12-di-aza-penta-cyclo-[10.7.0.0(2,10).0(3,8).0(13,18)]nona-deca-1(19),13(18),14,16-tetra-ene-10-carboxyl-ate.

Project description:The title ester, C27H30N2O3, crystallizes with two independent mol-ecules in the asymmetric unit whose geometrical features are similar. In each mol-ecule, the pyrrolidine ring adopts an envelope conformation, with the fused C atom shared with the piperidine ring as the flap, and the piperidine ring adopts a chair conformation. In the crystal, C-H?? inter-actions link the inversion-related molecules and form a dimeric arrangement in the unit cell.

| S-EPMC3648300 | biostudies-literature

8,9-Isopropyl-idenedi-oxy-3-p-tolyl-1,6-dioxa-3-aza-spiro-[4.5]decane-2,10-dione.

Project description:In the title compound, C(17)H(19)NO(6), which may serve as a ketone catalyst for the asymmetric epoxidation of olefins, the crystal packing is consolidated by C-H?O inter-actions.

| S-EPMC2959605 | biostudies-literature

16-Methyl-11-(2-methyl-phen-yl)-14-phenyl-8,12-dioxa-14,15-di-aza-tetra-cyclo-[8.7.0.0(2,7).0(13,17)]hepta-deca-2(7),3,5,13(17),15-penta-ene-10-carbo-nitrile.

Project description:In the title compound, C28H23N3O2, the pyrazole ring makes a dihedral angle of 16.90?(6)° with the phenyl ring to which it is attached. Both di-hydro-pyran rings exhibit half-chair conformations. Intramolecular C-H?O interactions generate S(6) and S(8) ring motifs. In the crystal, weak C-H?O and C-H?? interactions occur.

| S-EPMC3885026 | biostudies-literature

17-(Pyrimidin-2-yl)-8,16-dioxa-17-aza-tetra-cyclo-[7.7.1.0.0]hepta-deca-2,4,6,10,12,14-hexa-ene.

Project description:In the title compound, C(18)H(13)N(3)O(2), the benzene rings form a dihedral angle of 78.49?(9)°. The dihedral angles between the benzene rings and the pyrimidine ring are 76.53?(10) and 27.73?(11)°. The two cis-fused six-membered heterocyclic rings adopt half-chair confirmations. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains parallel to the b axis.

| S-EPMC3275195 | biostudies-literature

Crystal structure of methyl 6-meth-oxy-11-(4-meth-oxy-phen-yl)-16-methyl-14-phenyl-8,12-dioxa-14,15-di-aza-tetra-cyclo-[8.7.0.0(2,7).0(13,17)]hepta-deca-2(7),3,5,13(17),15-penta-ene-10-carboxyl-ate.

Project description:In the title compound, C30H28N2O6, the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxyl-ate group as the flap. The pyrazole ring [maximum deviation = 0.002?(2)?Å] forms a dihedral angle of 13.2?(1)° with the attached benzene ring. The near-planar atoms of the pyran ring and the pyrazole ring are close to coplanar, the dihedral angles between their mean planes being 6.4?(1)°. The dihedral angle between the pyrone ring and the benzene ring of the chromene unit is 10.7?(1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, C-H?O inter-actions generate supra-molecular chains propagating in [100] and these are connected into double layers that stack along the c-axis direction by weak ?-? inter-actions between pyrazole rings [centroid-centroid distance = 3.801?(1)?Å].

| S-EPMC4186142 | biostudies-literature

(2S,5S,6R)-5-(4-Methyl-phen-yl)-3-phenyl-4,8-dioxa-3-aza-tricyclo-[7.4.0.0]trideca-1(13),9,11-triene-6-carbonitrile.

Project description:In the title compound, C(24)H(20)N(2)O(2), the six-membered pyran ring adopts a half-chair conformation with one C atom deviating from the mean plane of the remaining ring atoms by 0.654 (6) Å. The five-membered isoxazole ring adopts an N-envelope conformation with the N atom displaced by 0.742 (5) Å from the mean plane formed by the remaining ring atoms. The carbonitrile side chain is almost linear, with a C-C-N angle of 178.6 (5)°. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions, through bifurcated acceptor hydrogen bonds formed between the carbonitrile N atom and two alternate C atoms in the unsubstituted benzene ring. The mol-ecular structure and crystal packing are further stabilized by intra-molecular and inter-molecular C-H⋯π inter-actions.

| S-EPMC3274980 | biostudies-literature

N'-[(E)-1-(4-Bromo-phen-yl)ethyl-idene]-4-hy-droxy-2-methyl-1,1-dioxo-2H-1,2-benzothia-zine-3-carbohydrazide.

Project description:The six-membered heterocycle in the title compound, C(18)H(16)BrN(3)O(4)S, adopts a sofa conformation. Intra-molecular N-H?N and O-H?O hydrogen bonds stabilize the mol-ecular conformation by forming a five- and a six-membered ring, respectively. The crystal packing is stabilized by inter-molecular C-H?O hydrogen bonds.

| S-EPMC3201552 | biostudies-literature

(meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-[O,O'-bis-(4-methyl-phen-yl) thio-phosphate].

Project description:In the centrosymmetric title complex, [Ni(C(16)H(36)N(4))](C(14)H(14)O(3)PS)(2), the Ni(II) ion is coordinated by four N atoms and two O atoms within a slightly distorted NiN(4)O(2) octa-hedral geometry. The asymmetric unit consits of one Ni(II) ion that is located on a center of inversion, half of the macrocylic ligand and one anion occupying general positions. Intra-molecular N-H?O and N-H?S hydrogen bonding is found between the macrocyclic ligand and the monothio-phosphate anion.

| S-EPMC3050336 | 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