Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1207, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.127811
Keywords
1,4-Diazipine derivative; Synthesis; Self-assembly; Structural glue; Water cluster
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Funding
- Higher Education Commission (HEC)
- Quaid-i-Azam University (QAU), Islamabad
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Diazepine (a seven membered heterocycle) derivatives have emerged as privileged structures in chemical biology and medicinal chemistry. In this article, synthesis of a 1, 4-diazepine derivative 4 from flavone 3 in excellent yield is described. The solid state self-assembly pertaining to diazepine derivative 4 was investigated with X-ray crystallography. Fascinatingly, the solid state structure of 4 represents a remarkable example of water cluster acting as structural glue to instigate conformational isomerism and hence facilitate the crystallization process by compensating the imbalance of hydrogen-bond donors and acceptors. NBO and QTAIM based calculations show that the hydrogen-bonding network of water molecules and hyper conjugative interactions play a vital role for stabilization of structure in the solid state. To our knowledge, presented here is the first illustration of any solvent cluster stabilizing the solid-state structure in a diazepine family. In addition, the crystal structure of flavone 3 hitherto not reported is also reported. (C) 2020 Elsevier B.V. All rights reserved.
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