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Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[(2-hy-droxy-5-methyl-benzyl-idene)amino]-benzo-nitrile.
Faizi, Md Serajul Haque; Cinar, Emine Berrin; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf.
Afiliación
  • Faizi MSH; Department of Chemistry, Langat Singh College, B.R.A. Bihar University, Muzaffarpur, Bihar-842001, India.
  • Cinar EB; Ondokuz Mayis University, Faculty of Arts and Sciences, Department of Physics, Samsun, Turkey.
  • Aydin AS; Ondokuz Mayis University, Faculty of Arts and Sciences, Department of Chemistry, Samsun, Turkey.
  • Agar E; Ondokuz Mayis University, Faculty of Arts and Sciences, Department of Chemistry, Samsun, Turkey.
  • Dege N; Ondokuz Mayis University, Faculty of Arts and Sciences, Department of Physics, Samsun, Turkey.
  • Mashrai A; Department of Pharmacy, University of Science and Technology, Ibb Branch, Ibb, Yemen.
Acta Crystallogr E Crystallogr Commun ; 76(Pt 8): 1195-1200, 2020 Aug 01.
Article en En | MEDLINE | ID: mdl-32843998
The title compound, C15H12N2O, was synthesized by condensation reaction of 2-hy-droxy-5-methyl-benzaldehyde and 2-amino-benzo-nitrile, and crystallizes in the ortho-rhom-bic space group Pbca. The phenol ring is inclined to the benzo-nitrile ring by 25.65 (3)°. The configuration about the C=N bond is E, stabilized by a strong intra-molecular O-H⋯N hydrogen bond that forms an S(6) ring motif. In the crystal, C-H⋯O and C-H⋯N inter-actions lead to the formation of sheets perpendicular to the a axis. C-H⋯π inter-actions, forming polymeric chains along the a-axis direction, connect these sheets into a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions for the packing arrangement are from H⋯H and C⋯H/H⋯C inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure and the HOMO-LUMO energy gap is given.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Acta Crystallogr E Crystallogr Commun Año: 2020 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Acta Crystallogr E Crystallogr Commun Año: 2020 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido