Formula:

C19 H18 N2 O7

Crystal density:

1.42 g/cc

Color:

colorless

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)
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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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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 1.522
Magnetization density (μB3) 0
Effective light hole mass (me)  20.25
Effective heavy hole mass (me)  20.25
Effective electron mass (me)  27.18
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

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