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Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB).
- Source :
-
Journal of the Iranian Chemical Society . May2022, Vol. 19 Issue 5, p1953-1961. 9p. - Publication Year :
- 2022
-
Abstract
- The title compound, C10H10FNO3, also known as [4-((4-fluorophenyl)amino)-4-oxobutanoic acid] (BFAOB), is synthesized efficiently, and its structure is confirmed by the SC-XRD technique, which indicates that two crystallographically different molecules are present in the asymmetric unit. The fluorobenzene ring is oriented at a dihedral angle of 76.09 (9)° and 23.7 (2)° with respect to acetamide moiety in the first and second types of molecule, respectively. A molecular overlay plot is employed to explore the difference between two types of molecules. Strong hydrogen bonding of type N–H...O, O–H...O and comparatively weak hydrogen bonding of type C-H...O stabilize the crystal packing. The titled compound is also characterized by powder XRD. Hirshfeld surface inspection is carried out to explore the non-covalent interactions that are responsible for crystal packing. DFT calculations demonstrate the high stability of BFAOB crystal compound. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 1735207X
- Volume :
- 19
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of the Iranian Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 156341821
- Full Text :
- https://doi.org/10.1007/s13738-021-02432-4