Crystal structure and DFT study of (E)-4-[({4[(pyridin-2-ylmethylidene)amino]phenyl}amino)-methyl] phenol
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.74, ss.410-418, 2018 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 74
- Basım Tarihi: 2018
- Doi Numarası: 10.1107/s2056989018003043
- Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Sayfa Sayıları: ss.410-418
- Anahtar Kelimeler: crystal structure, Schiff base, pyridine-2-carbaldehyde, aminophenylamino-methylphenol, hydrogen bonding, offset pi-pi interactions, SCHIFF-BASE, DERIVATIVES, COMPLEXES
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
In the title Schiff base compound, C19H17N3O, the configuration about the C=N bond is E. The molecule is non-planar, with the phenolic and pyridine rings being inclined to the central benzene ring by 56.59 (4) and 15.13 (14)degrees, respectively. In the crystal, molecules are linked by pairs of O-H center dot center dot center dot N hydrogen bonds, forming inversion dimers. The dimers are connected to neighbouring dimers by N-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interactions, forming layers parallel to the bc plane. The layers are linked by offset pi-pi interactions [intercentroid distance = 3.779 (2) angstrom], forming a three-dimensional supramolecular structure. Quantum chemical calculations of the molecule are in good agreement with the solid-state structure.