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<p>Coumarin-based molecules have found important applications in various fields. Present paper explores the X-ray crystal structure and DFT computational studies of a new coumarin-based molecule 3-(phenylsulfinyl)-2H-chromen-2-one. The molecule assumes an “L”-shaped conformation due to intra-molecualr interaction. Various weak intermolecular interactions like C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions play a role in the crystal packing. The present paper explores the relative importance of C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions in the crystal packing of 3-(phenylsulfinyl)-2H-chromen-2-one. An investigation of intermolecular interactions and crystal packing through Hirshfeld surface analysis reveals that the maximum of the close contacts are due to weak interactions.</p>

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On relative importance of C–H‧‧‧O, C–H‧‧‧π, π‧‧‧π and S‧‧‧π interactions in the crystal of 3-(phenylsulfinyl)-2H-chromen-2-one

  • 期刊论文

  • 发表日期：

    2025年2月5日

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  • Provash Joarddar,
  • Goutam Biswas,
  • Atish Dipankar Jana,
  • Sasthi Charan Halder,
  • Sandip Kundu

摘要

Coumarin-based molecules have found important applications in various fields. Present paper explores the X-ray crystal structure and DFT computational studies of a new coumarin-based molecule 3-(phenylsulfinyl)-2H-chromen-2-one. The molecule assumes an “L”-shaped conformation due to intra-molecualr interaction. Various weak intermolecular interactions like C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions play a role in the crystal packing. The present paper explores the relative importance of C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions in the crystal packing of 3-(phenylsulfinyl)-2H-chromen-2-one. An investigation of intermolecular interactions and crystal packing through Hirshfeld surface analysis reveals that the maximum of the close contacts are due to weak interactions.