Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Acetyl-3-ferrocenyl-5-(2-nitro-phen-yl)-2-pyrazoline.

ABSTRACT: In the title compound, [Fe(C(5)H(5))(C(16)H(14)N(3)O(3))], the pyrazoline ring and the substituted cyclo-penta-dienyl ring are nearly coplanar, with a dihedral angle of 8.17 (2)°, while the nitro-substituted benzene ring is twisted out of the pyrazoline ring plane by 70.76 (1)°. The mol-ecules in the crystal structure are held together by three inter-molecular C-H⋯O hydrogen bonds. There is also an intra-molecular C-H⋯N hydrogen bond. The H atoms of the methyl group are disordered equally over two positions.

SUBMITTER: Turgut Cin G

PROVIDER: S-EPMC2960933 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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

1-Acetyl-3-(4-chloro-phen-yl)-5-(4-fluoro-phen-yl)-2-pyrazoline.

Project description:In the title mol-ecule, C(17)H(14)ClFN(2)O, the mean plane of the pyrazoline ring makes dihedral angles of 18.19 (1) and 83.51 (4)° with the 4-chloro-benzene and 4-fluoro-benzene rings, respectively. The two benzene rings make a dihedral angle of 76.11 (2)°. Weak inter-molecular C-H⋯O hydrogen bonds help stabilize the crystal structure.

| S-EPMC2962024 | biostudies-literature

1-Acetyl-5-ferrocenyl-3-phenyl-2-pyrazoline.

Project description:In the title compound, [Fe(C(5)H(5))(C(16)H(15)N(2)O)], the pyrazoline ring and the phenyl ring are nearly coplanar, making a dihedral angle of 6.54?(2)°, while the substituted cyclo-penta-dienyl ring is twisted out of the pyrazoline ring plane by 81.32?(1)°. The mol-ecules in the crystal structure are held together by weak C-H?O inter-molecular hydrogen bonds and two C-H?? inter-actions.

| S-EPMC2968248 | biostudies-literature

Benzyl 5-ferrocenyl-3-(4-methyl-phen-yl)-2-pyrazoline-1-dithio-carboxyl-ate.

Project description:In the title compound, [Fe(C(5)H(5))(C(23)H(21)N(2)S(2))], the cyclo-penta-dienyl rings of the ferrocenyl unit deviate slightly from the eclipsed form. In the pyrazoline ring, the N atom bonded to S-benzyl dithio-carbazate exhibits unconventional sp(2)-hybrid character in order to form an extended conjugated system. The pyrazoline ring displays an envelope conformation. The mol-ecules are linked into chains along the b axis via C-H⋯S inter-molecular hydrogen bonds.

| S-EPMC2915138 | biostudies-literature

Crystal structure of 1-ferrocenyl-2-(4-nitro-phen-yl)ethyne.

Project description:The title ferrocene derivative, [Fe(C5H5)2(C8NO2)], including an alkyne bonded to a para-nitro-phenyl substituent, which was synthesized from a copper-free Sonogashira cross-coupling reaction between ethynylferrocene and 4-bromo-1-nitro-benzene, crystallizes in the P21/n space group. In the ferrocene unit, the penta-dienyl (Cps) rings are in an eclipsed conformation. The angle of rotation between the substituted cyclo-penta-dienyl ring and the p-nitro-phenyl group is 6.19 (10)°, yielding a quasi-linear extension of the ferrocenyl substitution. Important inter-molecular inter-actions arise from π-π stacking between the Cp rings and the p-nitro-phenyl, from corners of the Cp rings that are perpendicularly aligned, and between the O atoms from the nitro substituent and carbons at the corners of the Cp rings, propagating along all three crystallographic axes.

| S-EPMC7405585 | biostudies-literature

(E)-1-Ferrocenyl-3-(3-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, [Fe(C(5)H(5))(C(14)H(10)NO(3))], one cyclo-penta-diene ring is substituted and one is unsubstituted. The two rings are almost parallel and are eclipsed and ordered. The conjugated substituent is slightly twisted with respect to the cyclo-penta-diene ring. The crystal structure contains four inter-molecular C-H?O hydrogen-bonds in the range 3.324?(3)-3.539?(3)?Å and one ?(aryl ring)-? (Cp ring) stacking inter-action with a ring-centroid distance of 3.894?(2)?Å.

| S-EPMC2959240 | biostudies-literature

Diethyl 4-acetyl-5-(2-nitro-phen-yl)pyrrolidine-2,2-dicarboxyl-ate.

Project description:The title compound, C(18)H(22)N(2)O(7), was synthesized by the 1,3-dipolar cyclo-addition reaction of but-3-en-2-one, diethyl 2-amino-malonate and 2-nitro-benzaldehyde. In the mol-ecule, the pyrrolidine ring possesses an envelope conformation. Inter-molecular N-H⋯O and C-H⋯O hydrogen bonds are present in the crystal structure.

| S-EPMC3011499 | biostudies-literature

(Z)-1-(3-Nitro-phen-yl)-2-(4-nitro-phen-yl)ethene.

Project description:In the mol-ecule of the title compound, C(14)H(10)N(2)O(4), the dihedral angle formed by the benzene rings is 53.66 (5)°. In the crystal structure, mol-ecules are linked into chains parallel to the [01] direction by inter-molecular C-H⋯O hydrogen-bonding inter-actions.

| S-EPMC2962112 | biostudies-literature

Diethyl 1-acetyl-4'-(4-chloro-phen-yl)-5'-(4-nitro-phen-yl)-2-oxospiro-[indoline-3,3'-pyrrolidine]-2',2'-dicarboxyl-ate.

Project description:In the title compound, C(31)H(28)ClN(3)O(8), the pyrrolidine ring exhibits an envelope conformation, with the spiro C atom located at the flap position. A spiro junction links the oxindole ring system and the pyrrolidine ring. The planar oxindole ring system is twisted with respect to the nitro-benzene and chloro-benzene rings, with dihedral angles of 62.34?(11) and 75.93?(9)°, respectively. In the crystal, a weak C-H?O interaction links the molecules into chains and two intramolecular C-H?O close contacts are seen.

| S-EPMC2970347 | 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