Formula:

C23 H26 O7

Crystal density:

1.32 g/cc

Color:

colorless

OMDB ID:

36344

COD ID:

7110828

Publication details:

The vitamin C route to the ciguatoxins: enantioselective synthesis of a ring F building block

Publisher:

Chemical Communications, 2000, page: 567

Version History:

No changes

Crystallographic Information

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a 10.1336(2)
b 9.5207(2)
c 11.1957(2)
α 90
β 104.750(1)
γ 90
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) 3.1296
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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