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Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives

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Abstract

The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have been presented. The compounds crystallized in the monoclinic space group P21/c with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.

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Authors and Affiliations

  1. Department of Basic Sciences, University of Health and Allied Sciences, Ho, Republic of Ghana

    F. Odame

  2. Department of Chemistry, Nelson Mandela University, Gqeberha, Republic of South Africa

    T. Madanhire & E. C. Hosten

  3. Department of Chemistry, Rhodes University, Makhanda, Republic of South Africa

    K. Lobb

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Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 12, 119104.https://doi.org/10.26902/JSC_id119104

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Odame, F., Madanhire, T., Hosten, E.C. et al. Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives. J Struct Chem 64, 2326–2342 (2023). https://doi.org/10.1134/S0022476623120041

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