Formula:

C24 H37 N O2

Crystal density:

1.12 g/cc

Color:

colorless

OMDB ID:

21386

COD ID:

7150798

Publication details:

A general stereoselective method for the synthesis of cyclopropanecarboxylates. A new version of the homologous Horner--Wadsworth--Emmons reaction

Publisher:

Organic & Biomolecular Chemistry, 2008, vol: 6, page: 308

Version History:

No changes

Crystallographic Information

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a 10.28170(10)
b 10.60270(10)
c 11.7395(2)
α 64.1640(10)
β 86.1950(10)
γ 73.5780(10)
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Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

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) 3.8674
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  30.9533
Effective heavy hole mass (me)  30.9533
Effective electron mass (me)  15.51
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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