Search results for "CONDENSED MATTER"
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Synthesis of Unexpected Dimethyl 2-(4-Chlorophenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate via Hydrolysis/Cycloaddition/Elimination …
2021
Hydrolysis/[3 + 2] cycloaddition/elimination cascades employed for the synthesis of unexpected tricyclic compound derived from isoquinoline. Reaction of ethylene derivative 1 with the isoquinoline ester iminium ion 2 in alkaline medium (MeOH/NEt3) under reflux for 1 h resulted in the formation of the fused pyrrolo[2,1-a]isoquinoline derivative 3. Its structure was elucidated by X-ray single crystal and other spectrophotometric tools. Hirshfeld calculations for 3 and its crystal structure analysis revealed the importance of the short O…H (19.1%) contacts and the relatively long H…C (17.1%), Cl…H (10.6%) and C…C (6.1%) interactions in the molecular packing. DFT calculations were used to compu…
Synthesis of a Novel Hydrazone of Thieno[2,3-d]pyrimidine Clubbed with Ninhydrin: X-ray Crystal Structure and Computational Investigations
2023
The novel hydrazone-containing thieno[2,3-d]pyrimidine, namely, N′-(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)-2-(4-oxo-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)acetohydrazide 4 was synthesized in a very good yield from the reaction of the triketoester 1 or ninhydrin 2 with the exocyclic acetohydrazide 3 in methanol. Good-quality crystals of 4 were obtained by recrystallization of the compound from the DMF/MeOH solvent mixture. The target product 4 crystallized in the triclinic crystal system and P-1 space group. The topology analysis of molecular packing indicated that the H…H (30.4%), O…H (22.0%) and H…C (17.0%) contacts are the most dominant i…
Stereoselective Synthesis of New 4-Aryl-5-indolyl-1,2,4-triazole S- and N-β-Galactosides: Characterizations, X-ray Crystal Structure and Hirshfeld Su…
2023
5-(1H-Indol-2-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 1a and 4-(4-chlorophenyl)-5-(1H-indol-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 1b were galactosylated in the presence of NaHCO3 in ethanol to produce S-galactosides 3,4, whereas, in the presence of K2CO3 in acetone they produced a mixture of S- and N-galactosides 3-6 with a higher yield of S-galactosides over the respective N-galactosides. Improvement in the yields of N-galactosides was produced by thermal migration of the galactosyl moiety from sulfur to nitrogen using fusion. β-Stereoselectivity of galactosylation was determined using the coupling constant value 3J1,2, which exceeded 9.0 Hz in all prepared galactos…
Synthesis and Solid-State X-ray Structure of the Mononuclear Palladium(II) Complex Based on 1,2,3-Triazole Ligand
2022
Herein, we described the synthesis and X-ray crystal structure of the new [Pd(3)2Cl2] complex with 1,2,3-triazole-based ligand (3). In the unit cell, there are two [Pd(3)2Cl2] molecules, and the asymmetric unit comprised half of this formula due to the presence of an inversion symmetry element at the Pd(II) center. The monoclinic unit cell volume is 1327.85(6) Å3, with crystal parameters of a = 10.7712(2) Å, b = 6.8500(2) Å, and c = 18.2136(6) Å, while β = 98.851(2)°. The structure comprised two trans triazole ligand units coordinated to the Pd(II) ion via one of the N-atoms of the triazole moiety. In addition, the Pd(II) is further coordinated with two tran…
Halogen Bonding between Thiocarbonyl Compounds and 1,2- and 1,4-Diiodotetrafluorobenzenes
2021
The halogen bonding (XB) between 1,2-diiodotetrafluorobenzene (1,2-DITFB) or 1,4-diiodotetrafluorobenzene (1,4-DITFB) and the selection of different thiocarbonyl acceptors was studied by the single-crystal X-ray diffraction method. Diiodotetrafluorobenzenes (DITFBs) were found to form C-I···S halogen-bonded 1:1, 2:1, and 1:2 (donor/acceptor ratio) complexes with thiocarbonyls. Lengths of contacts were found to be clearly shorter than the sum of van der Waals radii of iodine and sulfur as well as the contact angles showed values close to linear, so the XB interactions could be verified. One sulfur atom showed the ability to accept one, two, or four XB interactions, and the acceptor angle can…
Reply to : “Topological and trivial domain wall states in engineered atomic chains”
2022
publishedVersion Non peer reviewed
Tribological properties of thin films made by atomic layer deposition sliding against silicon
2018
Interfacial phenomena, such as adhesion, friction, and wear, can dominate the performance and reliability of microelectromechanical (MEMS) devices. Here, thin films made by atomic layer deposition (ALD) were tested for their tribological properties. Tribological tests were carried out with silicon counterpart sliding against ALD thin films in order to simulate the contacts occurring in the MEMS devices. The counterpart was sliding in a linear reciprocating motion against the ALD films with the total sliding distances of 5 and 20 m. Al2O3 and TiO2 coatings with different deposition temperatures were investigated in addition to Al2O3-TiO2-nanolaminate, TiN, NbN, TiAlCN, a-C:H [diamondlike car…
5-Imino-3,4-diphenyl-1H-pyrrol-2-one
2014
The title compound, C16H12N2O, exists in the crystalline state as the 5-imino-3,4-diphenyl-1H-pyrrol-2-one tautomer. The dihedral angles between the pyrrole and phenyl rings are 35.3 (2) and 55.3 (2)°. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generate a graph-set motif ofR22(8)viaN—H...N hydrogen bonds.
2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate
2014
In the title compound, C16H11NO2·C5H9NO, the dihedral angles between the maleimide and phenyl rings are 34.7 (2) and 64.8 (2)°. In the crystal, the 2,3-diphenylmaleimide and 1-methylpyrrolidin-2-one molecules form centrosymmetrical dimersviapairs of strong N—H...O hydrogen bonds and π–π stacking interactions between the two neighboring maleimide rings [centroid–centroid distance = 3.495 (2) Å]. The dimers are further linked by weak C—H...O and C—H...π hydrogen bonds into a three-dimensional framework.
Structural analysis of two foldamer-type oligoamides – the effect of hydrogen bonding on solvate formation, crystal structures and molecular conforma…
2012
Author's Final draft The crystal structures and molecular conformations of two foldamer-type oligoamides were analyzed. One polymorphic form and seven solvates were found for N¹,N³-bis(2-benzamidophenyl)benzene-1,3-dicarboxamide (the benzene variant), and two polymorphic forms and six solvates for N²,N⁶-bis(2-benzamidophenyl)pyridine-2,6-dicarboxamide (the pyridine variant). Three crystal structures of the benzene variant and seven structures of the pyridine variant were solved using single crystal X-ray diffraction. The crystal structures showed that the different modes of intramolecular hydrogen bonding strongly affect the conformation and folding of the molecules, which is most evidently…