Formula:

C19 H18 N2 O7

OMDB ID:

3816

COD ID:

1542992


Publication details:

Stereocontrolled (Me3Si)3SiH-Mediated Radical and Ionic Hydride Transfer in Synthesis of 2,3,5-Trisubstituted THF.

Publisher:

Organic letters, 2016, vol: 18, page: 1542


Version History:

No changes

Crystallographic Information

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a 8.1304(2)
b 10.1754(3)
c 12.5578(8)
α 68.602(5)
β 84.781(6)
γ 69.582(5)
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) 1.522
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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