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

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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.

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, OndokuzMayıs University, 55200, Samsun, Turkey

    Hakan Bülbül & Necmi Dege

  2. YeşilyurtDemir-Çelik Vocational School, OndokuzMayıs University, Samsun, Turkey

    Yavuz Köysal

  3. Department of Chemistry, Faculty of Arts and Sciences, OndokuzMayıs University, 55200, Samsun, Turkey

    Onur Erman Doğan & Erbil Ağar

Authors
  1. Hakan Bülbül
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  2. Yavuz Köysal
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  3. Onur Erman Doğan
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  4. Necmi Dege
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  5. Erbil Ağar
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Correspondence to Hakan Bülbül.

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Bülbül, H., Köysal, Y., Doğan, O.E. et al. Crystal structure and computational studies of (E)-1-(benzo[b]thiophen-3-yl)-N-(4-ethoxyphenyl)methanimine. Crystallogr. Rep. 64, 403–406 (2019). https://doi.org/10.1134/S1063774519030106

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  • DOI: https://doi.org/10.1134/S1063774519030106

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