In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 76, No. 6 ( 2020-06-01), p. 798-802
Abstract:
The asymmetric unit of the title compound, C 17 H 14 N 2 O, contains two independent molecules each consisting of perimidine and phenol units. The tricyclic perimidine units contain naphthalene ring systems and non-planar C 4 N 2 rings adopting envelope conformations with the C atoms of the NCN groups hinged by 44.11 (7) and 48.50 (6)° with respect to the best planes of the other five atoms. Intramolecular O—H...N hydrogen bonds may help to consolidate the molecular conformations. The two independent molecules are linked through an N—H...O hydrogen bond. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (52.9%) and H...C/C...H (39.5%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989020005939
DOI:
10.1107/S2056989020005939/lh5957sup1.cif
DOI:
10.1107/S2056989020005939/lh5957Isup2.hkl
DOI:
10.1107/S2056989020005939/lh5957Isup3.cdx
DOI:
10.1107/S2056989020005939/lh5957Isup4.cml
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2020
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8
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