Formula:

C23 H28 O3 S

Crystal density:

1.28 g/cc

Color:

colorless

OMDB ID:

3480

COD ID:

1504241

Publication details:

Stereocontrolled generation of the (2R) chroman core of vitamin E: total synthesis of (2R,4'RS,8'RS)-alpha-tocopherol.

Publisher:

Organic letters, 2009, vol: 11, page: 4930

Version History:

No changes

Crystallographic Information

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a 11.0848(4)
b 8.9222(3)
c 11.2461(4)
α 90.00
β 116.209(2)
γ 90.00
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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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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 2.947
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  30.3533
Effective heavy hole mass (me)  30.3533
Effective electron mass (me)  16.336
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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