Formula:

C27 H28 O6

OMDB ID:

14981

COD ID:

4031912


Publication details:

Iron-Catalyzed Tandem Conia-Ene/Friedel-Crafts Reactions of o-Alkynyldihydrochalcones: Access to Benzo[b]fluorenes.

Publisher:

The Journal of organic chemistry, 2016, vol: 81, page: 1229


Version History:

No changes

Crystallographic Information

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a 8.9759(2)
b 9.7135(2)
c 14.1700(3)
α 98.4540(10)
β 105.8140(10)
γ 91.2700(10)
Download cif file COD link


Symmetry properties

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

Band structure and density of states

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Indirect band gap DFT GGA* (eV) 2.5485
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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