Crystal structure and computational studies of (E)-1-(benzo[b]thiophen-3-yl)-N-(4-ethoxyphenyl)methanimine

Bülbül H., Köysal Y., Doğan O. E., DEGE N., Ağar E.

CRYSTALLOGRAPHY REPORTS, cilt.64, sa.3, ss.403-406, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 64 Sayı: 3
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1134/s1063774519030106
  • Dergi Adı: CRYSTALLOGRAPHY REPORTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.403-406
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The title compound, C17H15NOS, crystallizes in the orthorhombic sp. gr. Pca2(1). Two molecules in the asymmetric unit have similar structure. Crystal structure contains weak C-H center dot center dot center dot O intermolecular and C-H center dot center dot center dot N intramolecular H-bonds. Molecular parameters obtained from theoretical calculations are close to those from X-ray analysis. Molecular electrostatic potential surface shows that the most negative regions are mainly located near N and O atoms while the most positive region is mainly located on S bonded C atom.