학술논문
Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo[b][1,4]Diazepine Derivatives.
Document Type
Article
Author
Source
Subject
*SURFACE analysis
*CRYSTAL structure
*UNIT cell
*BOND angles
*CHEMICAL bond lengths
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Language
ISSN
0022-4766
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. [ABSTRACT FROM AUTHOR]