Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2-Bromo-acet-yl)ferrocene.

ABSTRACT: In the title mol-ecule, [Fe(C(5)H(5))(C(7)H(6)BrO)], the C atoms of the substituted ring have disparate Fe-C bond lengths compared with the unsubstituted ring. In the bromo-acetyl residue, the Br and O atoms are co-planar [the O-C-C-Br torsion angle is 5.7?(4)°] and are syn to each other. Helical supra-molecular chains along the b axis are formed in the crystal structure mediated by C-H?O contacts; the carbonyl-O atom is bifurcated. The chains are linked into layers by C-H??(unsubstituted ring) inter-actions that stack along the a-axis direction.

SUBMITTER: Wu XX

PROVIDER: S-EPMC3238761 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(2-Bromo-acet-yl)ferrocene.

Wu Xiang-Xiang XX Zhu Xin X Ma Qiu-Juan QJ Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20111130 Pt 12

In the title mol-ecule, [Fe(C(5)H(5))(C(7)H(6)BrO)], the C atoms of the substituted ring have disparate Fe-C bond lengths compared with the unsubstituted ring. In the bromo-acetyl residue, the Br and O atoms are co-planar [the O-C-C-Br torsion angle is 5.7 (4)°] and are syn to each other. Helical supra-molecular chains along the b axis are formed in the crystal structure mediated by C-H⋯O contacts; the carbonyl-O atom is bifurcated. The chains are linked into layers by C-H⋯π(unsubstituted ring) ...[more]

PMID: 22199638

Similar Datasets

1-(4-Bromo-phen-yl)ferrocene.

Project description:In the title compound, [Fe(C(5)H(5))(C(11)H(8)Br)], the distance of the Fe atom from the centroids of the unsubstituted and substituted cyclo-penta-dienyl (Cp) rings is 1.644?(1) and 1.643?(1)?Å, respectively. The ferrocenyl moiety deviates from an eclipsed geometry, with marginally tilted Cp rings and an inter-planar angle between the Cp and benzene rings of 13.0?(4)°. The crystal structure is stabilized by C-H?? inter-actions between a cyclo-penta-dienyl H atom and the cyclo-penta-dienyl ring of a neighbouring mol-ecule.

| S-EPMC2959700 | biostudies-literature

3-(2-Bromo-acet-yl)phenyl benzoate.

Project description:In the title compound, C15H11BrO3, the dihedral angle between the benzene rings is 72.59?(6)°. In the crystal, pairs of C-H?? contacts form inversion dimers. Additional C-H?O hydrogen bonds generate R2(1)(6) ring motifs and stack these dimers along the b axis. Short inter-molecular Br?O contacts of 3.254?(3)?Å are also observed and link the stacks into a three-dimensional network.

| S-EPMC3588407 | biostudies-literature

Methyl 5-(2-bromo-acet-yl)-2-propoxybenzoate.

Project description:The title compound, C(13)H(15)BrO(4), was synthesized from methyl 5-acetyl-2-hydroxy-benzoate. With the exception of the ester group and some H atoms, the molecule is planar, the average deviation from planarity being 0.086?(5)?Å. The dihedral angle between the phenyl ring and the ester group is 41.6?(3)°. Adjacent mol-ecules are inter-connected by C-H?O bonds, generating a layered structure.

| S-EPMC2961638 | biostudies-literature

3-(2-Bromo-acet-yl)-6-fluoro-2H-chromen-2-one.

Project description:The non-H atoms of the title compound, C(11)H(6)BrFO(3), are essentially coplanar (r.m.s. deviation for all non-H atoms = 0.074?Å). In the crystal, the molecules are linked by C-H?O and C-H?Br inter-actions.

| S-EPMC3200785 | biostudies-literature

1-Bromo-1'-(diphenyl-thio-phosphor-yl)-ferrocene.

Project description:The title compound, [Fe(C(5)H(4)Br)(C(17)H(14)PS)], crystallizes with two practically undistiguishable mol-ecules in the asymmetric unit, which are related by a non-space-group inversion. The ferrocene-1,1'-diyl units exhibit a regular geometry with negligible tilting and balanced Fe-ring centroid distances, and with the attached substituents assuming conformations close to ideal synclinal eclipsed.

| S-EPMC2970171 | biostudies-other

1-(2-Bromo-acet-yl)-3-methyl-2,6-diphenyl-piperidin-4-one.

Project description:In the title compound, C(20)H(20)BrNO(2), the piperidone ring adopts a boat conformation. The phenyl rings are oriented at dihedral angles of 97.8?(2) and 96.0?(1)° with respect to the best plane through the piperidine ring. The dihedral angle between the two phenyl rings is 49.7?(1)°. In the crystal, bifurcated C-H?O hydrogen bonds form a R(2) (1)(7) ring motif, linking the mol-ecules into centrosymmetric dimers.

| S-EPMC2979607 | biostudies-literature

1-(Bromo-mercurio)ferrocene.

Project description:The asymmetric unit of the title compound, [Fe(C5H5)(C5H4BrHg)], contains two independent mol-ecules, A and B, in which the Hg-C bond lengths are 2.045?(6) and 2.046?(6)?Å, the Hg-Br bond lengths are 2.4511?(9) and 2.4562?(7)?Å, and the C-Hg-Br angles are 176.42?(17) and 177.32?(17)°. The two cyclo-penta-dienyl rings of mol-ecule A are eclipsed, while those of mol-ecule B are almost staggered. The HgBr groups are connected by inter-molecular Hg?Br contacts of 3.3142?(9)-3.4895?(11)?Å, forming layers parallel to (001). These layers contain both four-membered (HgBr)2 and eight-membered (HgBr)4 rings. Ferrocene-ferrocene C-H?? contacts connect the mol-ecular layers along the c-axis direction.

| S-EPMC3914051 | biostudies-other

Crystal structure of 3-(2,2-di-bromo-acet-yl)-4-hy-droxy-2H-chromen-2-one.

Project description:The title compound, C11H6Br2O4, is a new coumarin derivative obtained from the reaction of 3-acetyl-4-hy-droxy-2H-chromen-2-one with bromine in acetic acid. The hy-droxyl group in involved in an intra-molecular O-H?O hydrogen bond. In the crystal, ?-? inter-actions between the rings of the bicycle [inter-centroid distances = 3.498?(2) and 3.539?(2)?Å] pack mol-ecules into stacks along the b axis, and weak inter-molecular C-H?O hydrogen bonds further link these stacks into layers parallel to the ab plane.

| S-EPMC4384588 | biostudies-literature

(6-Chloropyridazin-3-yl)ferrocene.

Project description:The asymmetric unit of the title compound, [Fe(C5H5)(C9H6ClN2)], contains two independent mol-ecules in which the cyclo-penta-dienyl rings are almost parallel, making dihedral angles of 2.16?(4) and 2.71?(5), and the dihedral angles between the pyridazinyl and substituted cyclo-penta-dienyl rings are 9.65?(5) and 11.53?(8)°. In the crystal, mol-ecules are linked by C-H?N hydrogen bonds into chains along the c-axis direction.

| S-EPMC3914038 | biostudies-literature

N-(2-Chloro-acet-yl)glycine.

Project description:The title compound, C4H6ClNO3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In each mol-ecule, there are N-H?O and N-H?Cl hydrogen bonds. Both mol-ecules are relatively planar, with the mean plane of the acetamide [N-C(=O)C] group being inclined to the mean plane of the acetate group [C-C(=O)O] by 9.23?(13)° in mol-ecule A and 6.23?(12)° in mol-ecule B. In the crystal, adjacent mol-ecules are linked by O-H?O hydrogen bonds and weak C-H?O contacts forming -A-A-A- and -B-B-B- parallel chains propagating along the a-axis direction.

| S-EPMC3884360 | 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