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X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

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Abstract

The title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was synthesized and characterized by IR spectroscopy and single-cyrstal X-ray diffraction. The compound cyrstallizes in the triclinic space group P−1. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d) and B3LYP/6-31G(d) methods. Molecular electrostatic potential of the compound was also performed by the theoretical method.

Graphical Abstract

The compound (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was characterized by IR spectroscopy, single-cyrstal X-ray diffraction and results compared with quantum chemical calculations.

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Acknowledgments

The authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS-II diffractometer (purchased under grant F.279 of the University Research Fund).

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139, Kurupelit, Samsun, Turkey

    Betül Yılmaz & Nezihe Çalışkan

  2. Department of Middle Education, Educational Faculty, Ondokuz Mayis University, 55139, Kurupelit, Samsun, Turkey

    Hanife Saraçoğlu

  3. Department of Chemistry, Faculty of Science, Karamanoglu Mehmetbey University, 71100, Karaman, Turkey

    Ibrahim Yilmaz

  4. Department of Chemistry, Faculty of Science, Firat University, 23119, Elazig, Turkey

    Alaaddin Cukurovali

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  1. Betül Yılmaz
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  2. Hanife Saraçoğlu
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  3. Nezihe Çalışkan
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  4. Ibrahim Yilmaz
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  5. Alaaddin Cukurovali
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Correspondence to Betül Yılmaz.

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Yılmaz, B., Saraçoğlu, H., Çalışkan, N. et al. X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide. J Chem Crystallogr 42, 897–904 (2012). https://doi.org/10.1007/s10870-012-0333-6

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  • DOI: https://doi.org/10.1007/s10870-012-0333-6

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