Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Ferrocenyl-3-nitro-2H-chromene.

ABSTRACT: In the title compound, [Fe(C5H5)(C14H10NO3)], the cyclo-penta-dienyl rings are in an eclipsed conformation and the pyran ring adopts a half-chair conformation. The mean plane of the pyran ring makes dihedral angles of 79.33?(1) and 80.73?(1)°, respectively, with the substituted and unsubstituted cyclo-penta-dienyl rings. In the crystal, pairs of C-H?O hydrogen bonds link the mol-ecules into inversion dimers with R 2 (2)(16) motifs.

SUBMITTER: Paramasivam S

PROVIDER: S-EPMC3772416 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Ferrocenyl-3-nitro-2H-chromene.

Paramasivam S S Naga Siva Rao Jonnalagadda J Seshadri P R PR Raghunathan Raghavachary R

Acta crystallographica. Section E, Structure reports online 20130612 Pt 7

In the title compound, [Fe(C5H5)(C14H10NO3)], the cyclo-penta-dienyl rings are in an eclipsed conformation and the pyran ring adopts a half-chair conformation. The mean plane of the pyran ring makes dihedral angles of 79.33 (1) and 80.73 (1)°, respectively, with the substituted and unsubstituted cyclo-penta-dienyl rings. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules into inversion dimers with R 2 (2)(16) motifs. ...[more]

PMID: 24046559

Similar Datasets

6,8-Di-bromo-3-nitro-2-phenyl-2H-chromene.

Project description:In the title compound, C15H9Br2NO3, the chromene unit is not quite planar (r.m.s. deviation from planarity = 0.0888?Å). The di-hydro-pyran ring adopts an envelope conformation with the phenyl-substituted C atom fused to the di-hydro-pyran ring as the flap. The dihedral angle between the plane defined by this C atom and the adjacent C and O atoms and the mean plane of the di-hydro-pyran ring excluding the phenyl-substituted C atom is 25.1?(3)°. The dihedral angle between the mean plane of the chromene unit and the phenyl ring is 85.7?(1)°. The crystal structure features C-H?O hydrogen bonds and Br?O contacts [3.289?(3)?Å] involving the nitro O atoms.

| S-EPMC3685035 | biostudies-literature

Crystal structures of 2-(2-bromo-5-fluoro-phen-yl)-8-eth-oxy-3-nitro-2H-thio-chromene and 2-(2-bromo-5-fluoro-phen-yl)-7-meth-oxy-3-nitro-2H-thio-chromene.

Project description:Two thio-chromene com-pounds containing Br and F atoms, namely 2-(2-bromo-5-fluoro-phen-yl)-8-eth-oxy-3-nitro-2H-thio-chromene (C17H13BrFNO3S, A) and 2-(2-bromo-5-fluoro-phen-yl)-7-meth-oxy-3-nitro-2H-thio-chromene (C16H11BrFNO3S, B), were prepared via the condensation reaction between 2-mer-capto-benzaldehyde and nitro-styrene derivatives. In both com-pounds, the thio-chromene plane is almost perpendicular to the phenyl ring. In the structure of A, mol-ecules are assembled via π-π stacking and C-H⋯O and C-F⋯π inter-actions. In the crystal packing of B, mol-ecules are linked by C-H⋯F, C-H⋯O, C-H⋯π and π-π inter-actions.

| S-EPMC6829732 | biostudies-literature

8-Meth-oxy-2H-chromene-3-carbaldehyde.

Project description:In the title mol-ecule, C11H10O3, the fused dihydro-pyran ring is in a half-chair conformation with the O atom and the methyl-ene C atom positioned 0.1318?(13) and 0.143?(2)?Å, respectively, on either side of the mean plane formed by the other four atoms. In the crystal, weak C-H?O hydrogen bonds link mol-ecules along [001].

| S-EPMC3589003 | biostudies-literature

Menthyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(20)H(24)O(4), was synthesized from the reaction of 2-oxo-2H-chromene-3-acyl chloride and menthol. The mean plane of the ester group and that of the four essentially planar (maximum deviation 0.0112?Å) C atoms of the chair-form cyclo-hexyl ring form dihedral angles of 43.8?(3) ° and 81.8?(1)°, respectively, with the mean plane of the coumarin ring system. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds connect the mol-ecules into a two-dimensional network.

| S-EPMC2970470 | biostudies-literature

Cinnamyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(19)H(14)O(4), was prepared by the reaction of 2-oxo-2H-chromene-3-acyl chloride with cinnamic alcohol. The whole mol-ecule is not planar, the dihedral angle between the planes of coumarin and benzene rings being 13.94?(4)°, but the plane of the coumarin ring and that of the ester group are almost coplanar, making a dihedral angle of 2.9?(1)°. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link two mol-ecules into dimers, and ?-? stacking inter-actions between inversion-related rings of the coumarin groups [centroid-centroid distance 3.8380?(15)?Å with a slippage of 1.535?Å], which connect the dimers into columns extending along [010].

| S-EPMC2972065 | biostudies-literature

Methyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(11)H(8)O(4), features an almost planar mol-ecule (r.m.s. deviation = 0.033 Å for all non-H atoms). In the crystal, the mol-ecules are linked via C-H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21).

| S-EPMC3470378 | biostudies-literature

3-Ferrocenyl-2-(4-nitro-phen-yl)acrylonitrile.

Project description:In the title compound, [Fe(C(5)H(5))(C(14)H(9)N(2)O(2))], the ferrocenyl rings exhibit an eclipsed conformation with a staggering angle of 15.9°, which is quite large compared to similar compounds.

| S-EPMC3200961 | biostudies-literature

2-Ferrocenyl-6-(3-nitro-phen-yl)quinoline.

Project description:In the title compound, [Fe(C5H5)(C20H13N2O2)], the substituted cyclo-penta-dienyl ring and quinoline system are approximately coplanar, making a dihedral angle of 5.18 (6)°, while the dihedral angle between the quinoline system and the benzene ring is 28.45 (8)°. There is high thermal motion in the free cyclo-penta-dienyl ring compared with the substituted cyclo-penta-dienyl ring. The conformation of the two cyclopentadienyl rings in the ferrocenyl moiety is eclipsed.

| S-EPMC3998599 | biostudies-literature

7-Diethyl-amino-2-oxo-2H-chromene-3-carbohydrazide.

Project description:The asymmetric unit of the title compound, C(14)H(17)N(3)O(3), contains two independent mol-ecules with different conformations of the ethyl groups. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into ribbons extending along the a axis.

| S-EPMC3089128 | biostudies-literature

rac-Ethyl 2-hy-droxy-2,7,7-trimethyl-4-(4-nitro-phen-yl)-5-oxo-3,4,5,6,7,8-hexa-hydro-2H-chromene-3-carboxyl-ate.

Project description:The title mol-ecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enanti-omeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclo-hexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640?(1)?Å out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.016?Å). The oxacyclo-hexene ring adopts a half-chair conformation, the hy-droxy- and carboxyl-substituted C atoms lying -0.336?(1) and 0.419?(1)?Å, respectively, out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.002?Å). In the crystal, O-H?O hydrogen bonds link the mol-ecules into a chain along the c-axis direction.

| S-EPMC3588292 | 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