Formula:

C14 H23 N O5

Crystal density:

1.24 g/cc

Color:

colorless

OMDB ID:

1459

COD ID:

4029451

Publication details:

Robust trans-Amide Helical Structure of Oligomers of Bicyclic Mimics of \b-Proline: Impact of Positional Switching of Bridgehead Substituent on Amide cis-trans Equilibrium.

Publisher:

The Journal of organic chemistry, 2014, vol: 79, page: 5287

Version History:

No changes

Crystallographic Information

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a 7.321(6)
b 11.808(9)
c 9.419(8)
α 90.00
β 110.277(10)
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.
Direct band gap DFT GGA* (eV) 4.5848
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  15.575
Effective heavy hole mass (me)  15.575
Effective electron mass (me)  8.11
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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