Hydrogen Bonds
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P. Periyannan ◽  
M. Beemarao ◽  
K . Karthik ◽  
S. Ponnuswamy ◽  
K. Ravichandran

In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C20H23NO, the piperidine ring adopts a distorted boat conformation, while the phenyl rings subtend a dihedral angle 65.1 (2)°. In the crystal, molecules are linked by C—H...O hydrogen bonds into chains extending along the b-axis direction. The DFT/B3LYP/6–311 G(d,p) method was used to determine the HOMO–LUMO energy levels. A Hirshfeld surface analysis was conducted to verify the contributions of the different intermolecular interactions, indicating that the important contributions to the crystal packing are from H...H (73.2%), C...H (18.4%) and O...H (8.4%) interactions.

IUCrData ◽  
2022 ◽  
Vol 7 (1) ◽  
Lin Liu ◽  
Zheng-Bo Han

In the title compound, [Cu(C9H6N3O2)2(C2H7N)2], the Cu2+ cation is situated on an inversion center and is coordinated by the N atoms of two dimethylamine ligands and the carboxylate O atoms of two 4-(1,2,4-triazol-1-yl)benzoate anions, leading to a slightly distorted square-planar N2O2 coordination environment. In the crystal, intermolecular N—H...N hydrogen bonds between the amine function and the central N atom of the triazole ring lead to the formation of ribbons parallel to [1\overline{1}1]. Weak intermolecular C—H...O hydrogen-bonding interactions are also observed that consolidate the crystal packing.

Nate Schultheiss ◽  
Jeremy Holtsclaw ◽  
Matthias Zeller

Substituted triazines are a class of compounds utilized for scavenging and sequestering hydrogen sulfide in oil and gas production operations. The reaction of one of these triazines under field conditions resulted in the formation of the title compound, 2-(1,3,5-dithiazinan-5-yl)ethanol, C5H11NOS2, or MEA-dithiazine. Polymorphic form I, in space group I41/a, was first reported in 2004 and its extended structure displays one-dimensional, helical strands connected through O—H...O hydrogen bonds. We describe here the form II polymorph of the title compound, which crystallizes in the orthorhombic space group Pbca as centrosymmetric dimers through pairwise O—H...N hydrogen bonds from the hydroxyl moiety to the nitrogen atom of an adjacent molecule.

Sehrish Akram ◽  
Arshad Mehmood ◽  
Sajida Noureen ◽  
Maqsood Ahmed

Thermal-induced transformation of glutamic acid to pyroglutamic acid is well known. However, confusion remains over the exact temperature at which this happens. Moreover, no diffraction data are available to support the transition. In this article, we make a systematic investigation involving thermal analysis, hot-stage microscopy and single-crystal X-ray diffraction to study a one-pot thermal transition of glutamic acid to pyroglutamic acid and subsequent self-cocrystallization between the product (hydrated pyroglutamic acid) and the unreacted precursor (glutamic acid). The melt upon cooling gave a robust cocrystal, namely, glutamic acid–pyroglutamic acid–water (1/1/1), C5H7NO3·C5H9NO4·H2O, whose structure has been elucidated from single-crystal X-ray diffraction data collected at room temperature. A three-dimensional network of strong hydrogen bonds has been found. A Hirshfeld surface analysis was carried out to make a quantitative estimation of the intermolecular interactions. In order to gain insight into the strength and stability of the cocrystal, the transferability principle was utilized to make a topological analysis and to study the electron-density-derived properties. The transferred model has been found to be superior to the classical independent atom model (IAM). The experimental results have been compared with results from a multipolar refinement carried out using theoretical structure factors generated from density functional theory (DFT) calculations. Very strong classical hydrogen bonds drive the cocrystallization and lend stability to the resulting cocrystal. Important conclusions have been drawn about this transition.

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 488
Sraa Abu-Melha ◽  
Mastoura Mohamed Edrees ◽  
Musa A. Said ◽  
Sayed M. Riyadh ◽  
Nadia S. Al-Kaff ◽  

A novel series of 1-aryl-N-[4-phenyl-5-(arylazo)thiazol-2-yl)methanimines has been synthesized via the condensation of 2-amino-4-phenyl-5-arylazothiazole with various aromatic aldehydes. The synthesized imines were characterized by spectroscopic techniques, namely 1H and 13C NMR, FTIR, MS, and Elemental Analysis. A molecular comparative docking study for 3a–f was calculated, with reference to two approved drugs, Molnupiravir and Remdesivir, using 7BQY (Mpro; PDB code 7BQY; resolution: 1.7 A°) under identical conditions. The binding scores against 7BQY were in the range of −7.7 to −8.7 kcal/mol for 3a–f. The high scores of the compounds indicated an enhanced binding affinity of the molecules to the receptor. This is due to the hydrophobic interactions and multi-hydrogen bonds between 3a–f ligands and the receptor’s active amino acid residues. The main aim of using in silco molecular docking was to rank 3a–f with respect to the approved drugs, Molnupiravir and Remdesivir, using free energy methods as greener pastures. A further interesting comparison presented the laydown of the ligands before and after molecular docking. These results and other supporting statistical analyses suggested that ligands 3a–f deserve further investigation in the context of potential therapeutic agents for COVID-19. Free-cost, PASS, SwissADME, and Way2drug were used in this research paper to determine the possible biological activities and cytotoxicity of 3a–f.

2022 ◽  
Vol 0 (0) ◽  
Adrienne Ndiolene ◽  
Tidiane Diop ◽  
Ndiak Ndiaye ◽  
Mouhamadou Sembene Boye ◽  
François Michaud ◽  

Abstract Two novel zinc(II) complexes containing 4-methoxybenzylidene moieties namely, Zn(L)Cl2 (L = N, N′-bis(4-methoxybenzylidene)ethane-1, 2-diamine (1) or N-(4-methoxybenzylidene)-ethane-1, 2-diamine (2)) have been synthesized and characterized by infrared spectroscopy and single-crystal X-ray diffraction. Complex 1 crystallizes in the monoclinic space group P21/c with a = 9.2315(4); b = 12.0449(4); c = 18.2164(7) Å; β = 98.472(4)°, V = 1278.9(4) Å3 and Z = 4. Complex 2 crystallizes in the monoclinic space group P21/n with a = 6.5733 (2), b = 13.6595(5), c = 15.1615(5) Å; β = 101.846(4)°, V = 1332.33(8) Å3 and Z = 4. The environment of each Zn(II) atom is distorted tetrahedral with coordination of two terminal Cl atoms and two N atoms of the N,N′ – bis(4-methoxybenzylidene)ethane-1,2-diamine (1) or N-(4-methoxybenzylidene)ethane-1,2-diamine (2) ligand. The stability of the crystalline structure is ensured by the existence of intra- and intermolecular hydrogen bonds of the type C–H…Cl (1) and N–H…Cl (2) leading to supramolecular topologies.

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 465
Pálma Bucur ◽  
Ibolya Fülöp ◽  
Emese Sipos

Around 5% of the population of the world is affected with the disease called diabetes mellitus. The main medication of the diabetes is the insulin; the active form is the insulin monomer, which is an instable molecule, because the long storage time, or the high temperature, can cause the monomer insulin to adapt an alternative fold, rich in β-sheets, which is pharmaceutically inactive. The aim of this study is to form different insulin complexes with all the cyclodextrin used for pharmaceutical excipients (native cyclodextrin, methyl, hydroxyethyl, hydroxypropyl and sulfobutylether substituted β-cyclodextrin), in silico condition, with the AutoDock molecular modeling program, to determine the best type of cyclodextrin or cyclodextrin derivate to form a complex with an insulin monomer, to predict the molar ratio, the conformation of the complex, and the intermolecular hydrogen bonds formed between the cyclodextrin and the insulin. From the results calculated by the AutoDock program it can be predicted that insulin can make a stable complex with 5–7 molecules of hydroxypropyl-β-cyclodextrin or sulfobutylether-β-cyclodextrin, and by forming a complex potentially can prevent or delay the amyloid fibrillation of the insulin and increase the stability of the molecule.

2022 ◽  
Vol 2022 ◽  
pp. 1-9
Runan Gao ◽  
Ying Shang ◽  
Peng Jiao ◽  
Yue Jiao ◽  
Jian Li ◽  

The novel wettability switchable cellulose nanofiber- (CNF-) based aerogel was conveniently prepared by polydopamine mediated composition of CNF and n-dodecanethiol. The wettability of aerogels can be controlled by adjusting the PDA and n-dodecanethiol loading content, which leads to a variation of water contact angle from 0-149°. The PDA was coated on cellulose nanofibers via hydrogen bonds and then n-dodecanethiol was anchored onto the scaffolds by Michael addition reaction, which was revealed by XPS and FTIR spectra. The composite aerogel can selectively absorb a series of oily liquids from the oil/water mixture, with the maximum absorption capacity of 68 g/g. This work presented a facile strategy to prepare wettability switchable CNF-based heterogenous aerogel and exhibited the potential of the composite aerogel for oil/water separation.

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