Formula:

C17 H13 N O3

Crystal density:

1.35 g/cc

Color:

colorless

OMDB ID:

27828

COD ID:

7151651

Publication details:

A novel synthesis of oxazolidine-2,4-diones via an efficient fixation of CO2 with 3-aryl-2-alkynamides.

Publisher:

Organic & biomolecular chemistry, 2011, vol: 9, page: 105

Version History:

No changes

Crystallographic Information

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a 6.4285(4)
b 31.4664(18)
c 7.0702(4)
α 90.00
β 106.517(2)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
Space group IT number 14

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) 2.5821
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  14.022
Effective heavy hole mass (me)  14.038
Effective electron mass (me)  9.9075
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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