Showing posts with label X-ray crystallography. Show all posts
Showing posts with label X-ray crystallography. Show all posts

Tuesday, 8 July 2025

Synthesis and Characterisation of 2-Acetylbenzothiophene-Based Semicarbazone Ligands | Chapter 4 | Chemistry and Biochemistry: Research Progress Vol. 7

Two semicarbazone ligands, 2-acetylbenzothiophene-3-semicarbazone (Hbtsc) and 2-acetylbenzothiophene-4-phenyl-3-semicarbazone (Hbtpsc), were synthesised via condensation reactions of semicarbazide derivatives with 2-acetylbenzothiophene. The 2-acetylbenzothiophene scaffold was chosen because of its heteroaromatic core, which is rich in electrons and is known to improve conjugation and bioactivity. Because of their biological significance and adaptable coordination behaviour, semicarbazones are the subject of extensive research. FT-IR, UV-Vis, ¹H and ¹³C NMR spectroscopy, elemental analysis, and single crystal X-ray diffraction (for b) were all used to completely characterise the ligands. Spectroscopic data confirmed the keto tautomeric form of both ligands in the solid state. IR spectra showed characteristic ν(C=N) and ν(C=O) stretching vibrations around the range of 1587-1536 cm⁻¹ and 1753-1682 cm⁻¹, respectively. Signals at δ around 10 ppm and 6–8 ppm in the ¹H NMR spectra were attributed to N–H and aromatic protons, which is in line with the keto tautomer. Electronic spectra displayed broad absorptions at 315–318 nm due to n→π* transitions. Single crystal structural analysis of b revealed a triclinic unit cell with P1 space group and two independent molecules (Z′ = 2) in the asymmetric unit. The molecules adopt an E-configuration across the C=N bond, and C=O bond lengths of 1.235 and 1.221 Å, confirming the presence of the keto form. The structure was stabilised by intramolecular hydrogen bonding and weak C–H···π interactions, which contribute to the formation of a stable zigzag packing arrangement. These structural insights provide a foundation for potential future applications in coordination chemistry and materials science.

 

Author(s) Details

Safa Faris Kayed
Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-kharj 11942, Saudi Arabia and Department of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia.

 

Yang Farina
Department of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia.

 

Please see the book here:- https://doi.org/10.9734/bpi/cbrp/v7/5860

Monday, 24 July 2023

Determination of Structural Perturbation in Fungicide Derivative Compounds: A X-Ray Crystallographic Study | Chapter 9 | Novel Aspects on Chemistry and Biochemistry Vol. 4

 Chemical is beneficial for the synthesis of new compounds with more distinguishing actions and less adverse reactions, to increase/decrease the event of action of the original drug or to take a more potent compound, to restrict the operation to a specific whole of the body and to reduce the antagonistic reactions, toxicity and added disadvantages associated. Some of the fungicides have currently been visualized to lose their effectiveness and evolve resistance to ruling class. If the structures of analogous chemical compound are understood, substitutes maybe created. A rational approach to test these fungicides search out know the three spatial structure of these compounds and macro- microscopic receptor sites as well as their microscopic complex. X-Ray crystallographic techniques were used to determine the fundamental disruption in poison derivatives and compare the effect of their molecular links with other receptor locales. In present studies, crystal and microscopic structure of systemic fungi- cide (β-4-(iodophenoxy)- α-(1,1-dimethylethyl)-1H-1,2,4-triazole- 1-flammable liquid) is carried out. The whole cell parameters were contingent upon directly on CAD-4 Enraf Nonius 4-circle mechanical diffracto- meter in ω – 2 θ  scan way using Ni-cleaned CuKα ⋋ (1.5418 Å) radiations. The unit cell limits are a = 8.136(2) Å, b = 16.762(1) Å, c = 21.979(1) Å, α = 90(1)º, β = 92.54(2)º, γ = 90(2)º. The space group was driven to be P21/n.

Author(s) Details:

Jyotsna Sengar (Chauhan),

Department of Physics, Rajeev Gandhi Technical University, Gandhi Nagar Airport By Pass Road, Bhopal-462 036, India.

Please see the link here: https://stm.bookpi.org/NACB-V4/article/view/11315

Tuesday, 14 March 2023

Study on Synthesis of N–Zn, and N–Cu Complexes Involving 2-Amino Pyridine and Ethylenediamine Ligands with an Application to the Henry Reaction | Chapter 6 | Progress in Chemical Science Research Vol. 7

 A succession of N–Zn and N–Cu complexes accompanying 2-amino pyridine and ethylenediamine ligands (1a-b and 2a-b) have been synthesized and typified. These complexes were combined with a simple individual-pot procedure, and the crystal forms of 1a, 1b, 2a and 2b were described using X-ray crystallography. The composites were further examined utilizing NMR, IR, and elemental analysis. They were used as catalysts in the Henry backlash, and under ideal circumstances, high yields were achieved.

Author(s) Details:

Luo Mei,
Department of Chemical Engineering, Hefei University of Technology, Hefei-230009, China.

Tang Hai Ming,
Department of Chemical Engineering, Hefei University of Technology, Hefei-230009, China.

Li Qian Rong,
University of Science and Technology of China, Hefei-230009, China.

Sun Jie,
Shanghai Institute of Organic Chemistry, Shanghai-200032, China.

Yang Shan Zhong,
Department of Chemical Engineering, Hefei University of Technology, Hefei-230009, China.

Li Xue Liang,
Department of Chemical Engineering, Hefei University of Technology, Hefei-230009, China.

Please see the link here: https://stm.bookpi.org/PCSR-V7/article/view/9847