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9,10-Dihydro-8H-11-oxa-cyclohepta[a]naphthalen-7-one: Crystallographic, Computational and Hirshfeld Surface Analysis

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Abstract

9,10-Dihydro-8H-11-oxa-cyclohepta[a]naphthalen-7-one has been synthesized and characterized by elemental analysis, IR, 1H NMR spectroscopy, mass spectrometry and finally by X-ray crystallography. X-ray diffraction studies indicates that the molecule is stabilized by C–H···O and C–H···π non-covalent interactions in the solid state. Quantum chemical calculations and Hirshfeld surface analysis have been performed to gain insight into the behavior of these weak interactions.

Graphical Abstract

9,10-Dihydro-8H-11-oxa-cyclohepta [a]naphthalen-7-one has been synthesized and characterized. The nature of its weak Ar–H···π and C–H···O interactions have been addressed by DFT, AIM and Hirshfeld surface analysis.

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Acknowledgments

A.K is grateful to Department of Science and Technology, New Delhi for the financial assistance in the form of project No. SB/FT/CS-018/2012.

Conflict of interest

Authors declare that they have no conflict of interest.

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Authors and Affiliations

  1. Institut für Chemie, TU Berlin, 10623, Berlin, Germany

    A. S. Aditya

  2. Department of Chemistry, University of Delhi, Delhi, 110 001, India

    Manoj Trivedi

  3. Department of Chemistry, Faculty of Science, University of Lucknow, Lucknow, 226 007, India

    Abhinav Kumar

Authors
  1. A. S. Aditya
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  2. Manoj Trivedi
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  3. Abhinav Kumar
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Correspondence to Abhinav Kumar.

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Aditya, A.S., Trivedi, M. & Kumar, A. 9,10-Dihydro-8H-11-oxa-cyclohepta[a]naphthalen-7-one: Crystallographic, Computational and Hirshfeld Surface Analysis. J Chem Crystallogr 44, 360–367 (2014). https://doi.org/10.1007/s10870-014-0523-5

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  • DOI: https://doi.org/10.1007/s10870-014-0523-5

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