Formula:

C22 H20 O2

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

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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 COD link


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

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Indirect band gap DFT GGA* (eV) 3.0741
Magnetization density [μB3]  0
* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
Band structure
Density of states


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