Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction

2021 ◽  
pp. 130361
Author(s):  
Gerzon E. Delgado ◽  
Asiloé J. Mora ◽  
Luis E. Seijas ◽  
Luis Rincón ◽  
Gustavo Marroquin ◽  
...  
Author(s):  
Fatiha Mahdi ◽  
Assia Sid ◽  
Rafika Bouchene ◽  
Paul Mosset ◽  
Thierry Roisnel

The title compound, (E,E)-3-methyl-2,5-bis(4-methylbenzylidene)cyclopentanone (MBMCP), C22H22O, was obtained by Claisen–Schmidt condensation of 4-methylbenzaldehyde with 3-methylcyclopentanone in good yield. The structure of MBMCP was studied using UV, FT–IR and Raman spectroscopy, single-crystal X-ray diffraction (XRD) measurements, and 1H and 13C nuclear magnetic resonance (NMR) spectroscopy. The molecular structure of MBMCP is fully extended in the E,E configuration. C—H...π stacking interactions play a significant role in the stabilization of the molecular packing. Hirshfeld surface analysis was used to quantify the non-covalent interactions in the crystal lattice. Microbiological studies were performed to investigate the antimicrobial activity of this new product.


2020 ◽  
Vol 76 (10) ◽  
pp. 952-957
Author(s):  
Zhao Chen ◽  
Zilong Zhang ◽  
Chong Zhang ◽  
Yu Xiao

A novel ladder-type coordination polymer (CP), poly[(μ-4,4′-bipyridine-κ2 N:N′){μ-4-[(4-carboxybenzyloxy)methyl]benzoato-κO}silver(I)](Ag—Ag), [Ag(C16H13O5)(C10H8N2)] n or [Ag(HL)(4,4′-bpy)] n {H2 L is 4,4′-[oxybis(methylene)]dibenzoic acid and 4,4′-bpy is 4,4′-bipyridine}, was synthesized using hydrothermal methods. The complex was characterized by IR spectroscopy, elemental analysis and single-crystal X-ray diffraction, and is a ladder-type CP which exhibits an obvious Ag—Ag interaction. The legs of the ladder are formed by parallel 4,4′-bipy ligands and silver ions, and the rungs are constructed by Ag—Ag interactions. A Hirshfeld surface analysis was carried out and is discussed in detail. The complex also displays favourable fluorescence properties.


2019 ◽  
Vol 16 (31) ◽  
pp. 875-883
Author(s):  
Jesus A FLORES-CRUZ ◽  
Gerzon E DELGADO ◽  
Joazaizulfazli JAMALIS ◽  
José A HENAO

Co-crystallization is the supramolecular combination of two or more different chemical entities in a crystalline lattice through non-covalent interactions. In particular, the preparation of pharmaceutical co-crystals offers a means to modify the physicochemical properties of crystals without altering the chemical properties of a pharmaceutical molecule, improving several physical properties of the pure drug such as solubility, bioavailability, thermal stability, etc. This work shows a good example of synthesis and characterization of a cocrystal which can contribute to the pharmaceutical industry. In this study, single-crystal X-ray diffraction was used to characterize structurally the molecular complex formed between two pharmaceutical conformers; 2-aminopyridine and malonic acid. The title compound has been synthesized by grinding in an agate mortar. Its structure was characterized by X-ray diffraction. This compound crystallize in the monoclinic system with space group P21/n, Z = 4, and unit cell parameters a = 7.718(1) Å, b = 17.518(2) Å, c = 13.726(2) Å, β = 94.270(8)°, V = 1850.6(4) Å3. The salt, C3H3O4-·C5H7N2+, is an ionic ensemble assisted by hydrogen bonds established between malonate anions and 2-aminopyridinium cations. The two components thus construct a supramolecular assembly with a three-dimensional hydrogen bonded framework. Hirshfeld surface analysis was used for visually analyzing intermolecular interactions in the crystal structure.


Author(s):  
Mariia B. Struhatska ◽  
Nataliia S. Kariaka ◽  
Vladimir M. Amirkhanov ◽  
Viktoriya V. Dyakonenko ◽  
Maksym Seredyuk

The anionic tetrakis-complex of lanthanum(III) NMe4LaL 4 with the CAPh-ligand dimethyl (2,2,2-trichloroacetyl)phosphoramidate (HL), namely, tetramethylammonium tetrakis{2,2,2-trichloro-1-[(dimethoxyphosphoryl)imino]ethanolato}lanthanum(III), (C4H12N)[La(C4H6Cl3NO4P)4], has been synthesized, crystallized and structurally characterized by X-ray diffraction. The lanthanide ion is surrounded by four anionic, bis-chelating CAPh ligands forming the complex anion with a coordination number of eight for La3+ and NMe4 + as the counter-ion. The coordination polyhedron of the La3+ ion was interpreted as a triangular dodecahedron.


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