Crystal structure and computational studies of (E)-1-(benzo[b]thiophen-3-yl)-N-(4-ethoxyphenyl)methanimine
- Authors: Bülbül H.1, Köysal Y.2, Doğan O.E.3, Dege N.1, Ağar E.3
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Affiliations:
- Department of Physics, Faculty of Arts and Sciences, OndokuzMayıs University
- YeşilyurtDemir-Çelik Vocational School, OndokuzMayıs University
- Department of Chemistry, Faculty of Arts and Sciences, OndokuzMayıs University
- Issue: Vol 64, No 3 (2019)
- Pages: 403-406
- Section: Structure of Organic Compounds
- URL: https://journals.rcsi.science/1063-7745/article/view/193923
- DOI: https://doi.org/10.1134/S1063774519030106
- ID: 193923
Cite item
Abstract
The title compound, C17H15NOS, crystallizes in the orthorhombic sp. gr. Pca21. Two molecules in the asymmetric unit have similar structure. Crystal structure contains weak C–H···O intermolecular and C–H···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.
About the authors
Hakan Bülbül
Department of Physics, Faculty of Arts and Sciences, OndokuzMayıs University
Author for correspondence.
Email: hbulbul@omu.edu.tr
Turkey, Samsun, 55200
Yavuz Köysal
YeşilyurtDemir-Çelik Vocational School, OndokuzMayıs University
Email: hbulbul@omu.edu.tr
Turkey, Samsun
Onur Erman Doğan
Department of Chemistry, Faculty of Arts and Sciences, OndokuzMayıs University
Email: hbulbul@omu.edu.tr
Turkey, Samsun, 55200
Necmi Dege
Department of Physics, Faculty of Arts and Sciences, OndokuzMayıs University
Email: hbulbul@omu.edu.tr
Turkey, Samsun, 55200
Erbil Ağar
Department of Chemistry, Faculty of Arts and Sciences, OndokuzMayıs University
Email: hbulbul@omu.edu.tr
Turkey, Samsun, 55200