1. Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB).
- Author
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Ashfaq, Muhammad, Munawar, Khurram Shahzad, Bogdanov, Georgii, Ali, Akbar, Tahir, Muhammad Nawaz, Ahmed, Gulzar, Ramalingam, Arulraj, Alam, Mohammed Mujahid, Imran, Muhammad, Sambandam, Sivakumar, and Munir, Budar
- Subjects
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SINGLE crystals , *HYDROGEN bonding , *DIHEDRAL angles , *ACETAMIDE , *FLUOROBENZENE , *MOIETIES (Chemistry) - 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]
- Published
- 2022
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