In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 77, No. 10 ( 2021-10-01), p. 1037-1042
Abstract:
In the title molecule, C 23 H 28 N 2 O, the phenyl ring is inclined to the quinoxaline ring system at a dihedral angle of 20.40 (9)°. In the crystal, C—H...O interactions between neighbouring molecules form chains along the a -axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (70.6%), H...C/C...H (15.5%) and H...O/O...H (4.6%) interactions. The optimized structure calculated using density functional theory at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 3.8904 eV. Part of the n -nonyl chain attached to one of the nitrogen atoms of the quinoxaline ring system shows disorder and was refined with a double conformation with occupancies of 0.604 (11) and 0.396 (11).
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989021009737
DOI:
10.1107/S2056989021009737/dj2034sup1.cif
DOI:
10.1107/S2056989021009737/dj2034Isup3.hkl
DOI:
10.1107/S2056989021009737/dj2034Isup3.cml
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2021
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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