Formula:

C25 H22 N2 O2

OMDB ID:

4031

COD ID:

1508794


Publication details:

An organic molecule modulated chemoselective cyclization of alkynyl nitriles tethered to 2-alkyl substituted chromones with multireactive sites.

Publisher:

Organic letters, 2012, vol: 14, page: 6122


Version History:

No changes

Crystallographic Information

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a 8.5967(8)
b 10.5041(9)
c 12.0568(11)
α 73.286(2)
β 75.763(2)
γ 82.041(2)
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) 2.6697
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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