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    • Quantitative investigation on the intermolecular interactions present in 8-(4-ethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione with insight from interaction energies, energy framework, electrostatic potential map and fingerprint analysis

      RAHUL SHUKLA PRABAL BANDOPADHYAY MANISHA SATHE DEEPAK CHOPRA

      Volume 132 Published: 4 January 2020 Article ID 0019

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    • Keywords

       

      Xanthine derivatives; intermolecular interactions; energy framework analysis; fingerprint plot; electrostatic potential.

    • Abstract

       

      In this study, we have performed a detailed quantitative analysis of the different intermolecular interactions present in 8-(4-ethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (I). The molecule crystallizes in the P-1 space group with one molecule in the asymmetric unit. The molecule had a layeredcrystal packing wherein the molecular sheets are primarily formed by hydrogen bonds and the stabilization is dominated via the electrostatic energy contribution. This molecular sheet is then interconnected to other similar sheets via different stacking motifs with significant contribution from dispersion energy components

    • Author Affiliations

       

      RAHUL SHUKLA1 PRABAL BANDOPADHYAY2 MANISHA SATHE2 DEEPAK CHOPRA1

      1. Crystallography and Crystal Chemistry Laboratory, Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal By-Pass Road, Bhopal 462 066, Madhya Pradesh, India
      2. Defence Research and Development Establishment (DRDE), Gwalior 474 002, Madhya Pradesh, India

    • Dates

       
      Published
      4 January 2020
      Manuscript received
      20 February 2020
      Manuscript revised
      9 August 2019
      Accepted
      25 September 2019

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