Formula:

C22 H20 O2

Crystal density:

1.26 g/cc

Color:

colorless

OMDB ID:

27373

COD ID:

4101841

Publication details:

Nickel/Bis(oxazoline)-Catalyzed Asymmetric Kumada Reactions of Alkyl Electrophiles: Cross-Couplings of Racemic \a-Bromoketones

Publisher:

Journal of the American Chemical Society, 2010, vol: 132, page: 1264

Version History:

No changes

Crystallographic Information

Explore
Interact
a 5.5286(2)
b 7.7518(3)
c 19.4144(6)
α 90.00
β 91.466(2)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21 1
Hall symmetry space group P 2yb
Space group IT number 4

Band structure and density of states

Select a range with the left mouse button to zoom in


* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 3.0741
Magnetization density (μB/Å3) 0
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

Community Contributions

Add your contribution

There isn't any community contribution for this material.

Services

Propose or request a new service

There isn't any service proposal or request for this material.

Similar Materials

See the similar materials for this material by logging in or registering for free.

Comments

See the community comments for this material by logging in or registering for free.