Formula:

C21 H32 O3

Crystal density:

1.08 g/cc

Color:

colorless

OMDB ID:

37004

COD ID:

2215753

Publication details:

(3aS,5aR,6R,8aR)-3a-Hydroxy-5a-methyl-6-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-3a,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[e]benzofuran-2-one

Publisher:

Acta Crystallographica Section E, 2007, vol: 63, page: o4196

Version History:

No changes

Crystallographic Information

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a 8.0506(9)
b 6.7640(8)
c 18.858(2)
α 90.00
β 95.639(2)
γ 90.00
Download .cif file View in COD

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) 3.5891
Magnetization density (μB/Å3) 0
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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