- Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB)
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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.
- Ahmed, Gulzar,Alam, Mohammed Mujahid,Ali, Akbar,Ashfaq, Muhammad,Bogdanov, Georgii,Imran, Muhammad,Munawar, Khurram Shahzad,Munir, Budar,Ramalingam, Arulraj,Sambandam, Sivakumar,Tahir, Muhammad Nawaz
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- N-Aryl Amides as Chemical Exchange Saturation Transfer Magnetic Resonance Imaging Contrast Agents
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Chemical exchange saturation transfer (CEST) MRI has recently emerged as a versatile molecular imaging approach in which diamagnetic compounds can be utilized to generate an MRI signal. To expand the scope of CEST MRI applications, herein, we systematical
- Cai, Xuekang,Zhang, Jia,Lu, Jiaqi,Yi, Long,Han, Zheng,Zhang, Shuixing,Yang, Xing,Liu, Guanshu
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supporting information
p. 11705 - 11709
(2020/08/13)
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- Radical-mediated dehydrative preparation of cyclic imides using (NH4)2S2O8-DMSO: Application to the synthesis of vernakalant
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Ammonium persulfate-dimethyl sulfoxide (APS-DMSO) has been developed as an efficient and new dehydrating reagent for a convenient one-pot process for the synthesis of miscellaneous cyclic imides in high yields starting from readily available primary amines and cyclic anhydrides. A plausible radical mechanism involving DMSO has been proposed. The application of this facile one-pot imide forming process has been demonstrated for a practical synthesis of vernakalant.
- Garad, Dnyaneshwar N.,Tanpure, Subhash D.,Mhaske, Santosh B.
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supporting information
p. 1008 - 1016
(2015/08/18)
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- Determination of the second-order 1H NMR parameters for the aromatic protons in 4-fluoroaniline and application to the analysis of the 1H NMR spectra for the aromatic protons in N4-(4′- fluorophenyl)succinamic acid and in
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Four studies of the 1H NMR spectrum for the aromatic protons of 4-fluoroaniline between 1958 and 1974 give three very different solutions to the second-order, AA′BB′X, spectrum. A re-evaluation of the second-order spectrum was done at 300 MHz.
- Risley, John M.,Kastanis, John P.,Young, Amber M.
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experimental part
p. 269 - 275
(2011/05/02)
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- Substituent chemical shifts of N-arylsuccinanilic acids, N-arylsuccinimides, N-arylmaleanilic acids, and N-arylmaleimides
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NMR spectra of a series of N-arylsuccinanilic acids, N-arylsuccinimides, N-arylmaleanilic acids, and N-arylmaleimides were examined to estimate the electronic effect of the amide and imide groups on the chemical shifts of the hydrogen and carbon nuclei of the benzene ring.
- Lee, Hye Sun,Yu, Ji Sook,Lee, Chang Kiu
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scheme or table
p. 711 - 715
(2010/07/05)
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- HETEROCYCLIC BETA-3 ADRENERGIC RECEPTOR AGONISTS
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This invention provides compounds of Formula I having the structure U, V, W, X, and Y are as defined hereinbefore, or a pharmaceutically acceptable salt thereof, which are useful in treating or inhibiting metabolic disorders related to insulin resistance or hyperglycemia (typically associated with obesity or glucose intolerance), atherosclerosis, gastrointestinal disorders, neurogenetic inflammation, glaucoma, ocular hypertension and frequent urination; and are particularly useful in the treatment or inhibition of type II diabetes.
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