Crystal structure, Hirshfeld surface analysis and computational studies of (E)-2, 2-dimethyl-4-styryl-2, 3-dihydro-1H-benzo [b][1, 4] diazepine
- Authors: Odame, Felix , Madanhire, T , Hosten, Eric C , Lobb, Kevin A
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/452677 , vital:75161 , xlink:href="https://doi.org/10.48317/IMIST.PRSM/morjchem-v11i3.40773"
- Description: The crystal structure, Hirshfeld surface analysis, and computational studies of (E)-2,2-dimethyl-4-styryl-2,3-dihydro-1H-benzo[b][1,4]diazepine have been presented. The compound crystallized in the monoclinic space group P21/c with 8 molecules in it unit cell. A comparison of the experimental and computed bond lengths and bond angles showed good agreement among the results with varying deviations from each other. A discussion of the Hirshfeld surface analysis of the compound have been carried out to provide insight into the structural properties of the compound.
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- Date Issued: 2023
Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo [b][1, 4] Diazepine Derivatives
- Authors: Odame, Felix , Madanhire, T , Hosten, Eric C , Lobb, Kevin A
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/452689 , vital:75162 , xlink:href="https://doi.org/10.1134/S0022476623120041"
- Description: 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.
- Full Text:
- Date Issued: 2023