Influence of chlorine and methyl substituents and their position on the antimicrobial activities and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone derivatives
Derivatives of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone show very strong antimicrobial activity. In order to extend the current knowledge about the features responsible for the biological activity, crystal structure analyses are presented for 4-methyl-1-(2-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (1), 4-methyl-1-(3-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (2), 4-methyl-1-(4-methylphenyl)-6-phenylpyrimidine-2(1H)-selenone (3) (all C18H16N2Se) and 1-(4-chlorophenyl)-4-methyl-6-phenylpyrimidine-2(1H)-selenone (4) (C17H13ClN2Se). Furthermore, the antibacterial and antifungal activities of these compounds we...
Source: Acta Crystallographica Section C - September 28, 2021 Category: Chemistry Authors: Korona-G ł owniak, I. Nitek, W. Tejchman, W. Ż es ł awska, E. Tags: hydrogen bonding pyrimidineselenone derivatives antibacterial activity antifungal activity crystal structure research papers Source Type: research
Synthesis, structure and in vitro biological properties of a new copper(II) complex with 4-{[3-(pyridin-2-yl)-1H-pyrazol-1-yl]methyl}benzoic acid
The new copper(II) complex dichloridobis(4-{[3-(pyridin-2-yl- κ N)-1H-pyrazol-1-yl- κ N2]methyl}benzoic acid)copper(II) methanol sesquisolvate hemihydrate, [CuCl2L2] · 1.5CH3OH · 0.5H2O, (1), has been synthesized from CuCl2 · 2H2O and the ligand 4-{[3-(pyridin-2-yl)-1H-pyrazol-1-yl]methyl}benzoic acid (L, C15H11N3O2). The complex was characterized by elemental analysis, Fourier transform IR spectroscopy, electrospray ionization mass spectrometry and single-crystal X-ray diffraction. Two chloride ligands and two bidentate L ligands coordinate the CuII centre in 1 in a Jahn – Teller-distorted octahedral geometry of ra...
Source: Acta Crystallographica Section C - September 27, 2021 Category: Chemistry Authors: Li, X. Niu, M. Wang, A. Lu, L. Englert, U. Feng, S. Zhang, L. Yuan, C. Tags: Jahn – Teller distorted copper(II) complex crystal structure benzioc acid pyridine pyrazole PTP1B inhibition antiproliferation MCF7 cells research papers Source Type: research
Crystal and molecular structures of some phosphane-substituted cymantrenes [(C5H4X)Mn(CO)LL ′ ] (X = H or Cl, L = CO, L ′ = PPh3 or PCy3, and LL' = Ph2PCH2CH2PPh2)
UV irradiation of tetrahydrofuran solutions of [CpMn(CO)3] (Cp = π -C5H5 or π -C5H4Cl) in the presence of the phosphanes PPh3 or PCy3 (Cy = cyclohexyl) and Ph2PCH2CH2PPh2 yields the substitution products [CpMn(CO)2PR3] (R = Ph or Cy) and [CpMn(CO)(Ph2PCH2CH2PPh2)], namely, dicarbonyl( η 5-cyclopentadienyl)(triphenylphosphane- κ P)manganese(I), [Mn(C5H5)(C18H15P)(CO)2], 1a, dicarbonyl( η 5-1-chlorocyclopentadienyl)(triphenylphosphane- κ P)manganese(I), [Mn(C5H4Cl)(C18H15P)(CO)2], 1b, dicarbonyl( η 5-cyclopentadienyl)(tricyclohexylphosphane- κ P)manganese(I), [Mn(C5H5)(C18H33P)(CO)2], 2a, dicarbonyl( η 5-1-...
Source: Acta Crystallographica Section C - September 27, 2021 Category: Chemistry Authors: S ü nkel, K. Klein-Hessling, C. Tags: cymantrene irradiation phosphane complexes crystal structure weak interactions research papers Source Type: research
Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia
The synthesis, crystal structure and spectroscopic and electronic properties of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine (NPPA), C16H13N5O2, a potential template for drug design against chronic myelogenous leukemia (CML), is reported. The design and construction of the target molecule were carried out starting from the guanidinium nitrate salt (previously synthesized) and the corresponding enaminone. X-ray diffraction analysis and a study of the Hirshfeld surfaces revealed important interactions between the nitro-group O atoms and the H atoms of the pyridine and pyrimidine rings. A crystalline ordering ...
Source: Acta Crystallographica Section C - September 23, 2021 Category: Chemistry Authors: Moreno-Fuquen, R. Arango-Daravi ñ a, K. Kennedy, A.R. Tags: chronic myeloid leukemia CML Hirshfeld surface molecular electrostatic potential molecular docking supramolecular chemistry crystal structure research papers Source Type: research
SHG in a centrosymmetric crystal – can it be possible?
The present report lists selected publications on centrosymmetric compounds that manifest second harmonic generation responses in a laser, along with a few publications that dispute the laser outcomes. Two studies provide a plausible explanation for this apparent contradiction between second-order nonlinear susceptibility and inversion symmetry: the crystals are noncentrosymmetric and are twinned by inversion. If crystal structures of SHG-active compounds are presented in centrosymmetric settings, the authors of the publications may consider stipulating that the true space group is likely to be one of the noncentrosymmetri...
Source: Acta Crystallographica Section C - September 22, 2021 Category: Chemistry Authors: Tou, T.Y. Ng, S.W. Tags: Second harmonic generation centrosymmetric space group scientific commentaries Source Type: research
The crystalline forms of nine hydrochloride salts of substituted tryptamines
The crystal structures of the hydrochloride salts of nine substituted tryptamines, namely, 1-methyltryptammonium chloride, C11H15N2+ · Cl − , (1), 2-methyl-1-phenyltryptammonium chloride, C17H19N2+ · Cl − , (2), 5-methoxytryptammonium chloride, C11H15N2O+ · Cl − , (3), 5-bromotryptammonium chloride, C10H12BrN2+ · Cl − , (4), 5-chlorotryptammonium chloride, C10H12ClN2+ · Cl − , (5), 5-fluorotryptammonium chloride, C10H12FN2+ · Cl − , (6), 5-methyltryptammonium chloride, C11H15N2+ · Cl − , (7), 6-fluorotryptammonium chloride, C10H12FN2+ · Cl − , (8), and 7-methyltryptammonium chloride, C11H15N2+ · Cl...
Source: Acta Crystallographica Section C - September 10, 2021 Category: Chemistry Authors: Pham, D.N.K. Belanger, Z.S. Chadeayne, A.R. Golen, J.A. Manke, D.R. Tags: tryptamine indole crystal structure hydrogen bonding hydrochloride ammonium salt research papers Source Type: research
Resolvable polymorphism in an intergrowth of two modifications of tris(diethyldithiocarbamato)antimony
Tris(diethyldithiocarbamato- κ S)antimony(III), [Sb(C5H10NS2)3], is tentatively presumed to comprise a triclinic and a monoclinic polymorph intergrown into each other. The geometry in the triclinic phase is a ψ -capped octahedron and that in the monoclinic phase is a ψ -pentagonal bipyramid. The study also identifies the polyhedral symbols for a reported pair of polymorphs of another SbIII coordination compound, as well as for those of published polymorphic modifications of other BiIII and PbII coordination compounds; the symbols in the pair differ in most of these examples. When differentiating related structures of su...
Source: Acta Crystallographica Section C - September 10, 2021 Category: Chemistry Authors: Ng, S.W. Tags: allotwin antimony(III) dithiocarbamate lone-pair stereochemistry bismuth(III) lead(II) polymorph crystal structure research papers Source Type: research
The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding
By varying the halogen-bond-donor molecule, 11 new halogen-bonding cocrystals involving thiourea or 1,3-dimethylthiourea were obtained, namely, 1,3-dimethylthiourea – 1,2-diiodo-3,4,5,6-tetrafluorobenzene (1/1), C6F4I2 · C3H8N2S, 1, thiourea – 1,3-diiodo-2,4,5,6-tetrafluorobenzene (1/1), C6F4I2 · CH4N2S, 2, 1,3-dimethylthiourea – 1,3-diiodo-2,4,5,6-tetrafluorobenzene (1/1), C6F4I2 · C3H8N2S, 3, 1,3-dimethylthiourea – 1,3-diiodo-2,4,5,6-tetrafluorobenzene – methanol (1/1/1), C6F4I2 · C3H8N2S · CH4O, 4, 1,3-dimethylthiourea – 1,3-diiodo-2,4,5,6-tetrafluorobenzene – ethanol (1/1/1), C6F4I2 · C3H8N2S · C2H...
Source: Acta Crystallographica Section C - September 10, 2021 Category: Chemistry Authors: Peloquin, A.J. Ragusa, A.C. McMillen, C.D. Pennington, W.T. Tags: thiourea dimethylthiourea hydrogen bonding halogen bonding crystal structure research papers Source Type: research
Synthesis, structure and magnetocaloric properties of a new two-dimensional gadolinium(III) coordination polymer based on azobenzene-2,2 ′ ,3,3 ′ -tetracarboxylic acid
A new Gd3+ coordination polymer (CP), namely, poly[diaqua[ μ 4-1 ′ -carboxy-3,3 ′ -(diazene-1,2-diyl)dibenzene-1,2,2 ′ -tricarboxylato]gadolinium(III)], [Gd(C16H7N2O8)(H2O)2]n, (I), has been synthesized hydrothermally from Gd(NO3)3 · 6H2O and azobenzene-2,2 ′ ,3,3 ′ -tetracarboxylic acid (H4abtc). The target solid has been characterized by single-crystal and powder X-ray diffraction, elemental analysis, IR spectroscopy and susceptibility measurements. CP (I) crystallizes in the monoclinic space group C2/c. The structure features a 4-connected topology in which Gd3+ ions are connected by carboxylate groups into ...
Source: Acta Crystallographica Section C - September 10, 2021 Category: Chemistry Authors: Wei, W.-W. Lu, L.-P. Feng, S.-S. Zhu, M.-L. Englert, U. Tags: azobenzenetetracarboxylic acid Gd3 coordination polymer bridging carboxylate antiferromagnetism magnetocaloric effect magnetic refrigeration crystal structure research papers Source Type: research
Synthesis and characterization of a range of antimony(I/III) N,N ′ -bis(2,6-diisopropylphenyl)formamidinate complexes
Formamidinatoantimony(I/III) complexes have been successfully synthesized as monomers or dimers in the solid state featuring a variety of coordination geometries and have also been comprehensively characterized. The antimony(I) formamidinate complex bis[ μ -N,N ′ -bis(2,6-diisopropylphenyl)formamidinato]diantimony(I)(2 Sb — Sb) tetrahydrofuran heptasolvate, [Sb2(C25H35N2)2] · 7C4H8O or [Sb2(DippForm)2] · 7THF, (1), was obtained by a metathesis reaction between sodium bis(trimethylsilyl)amide [NaN(SiMe3)2] and N,N ′ -bis(2,6-diisopropylphenyl)formamidine (DippFormH), followed by SbCl3. A range of trivalent haloform...
Source: Acta Crystallographica Section C - August 25, 2021 Category: Chemistry Authors: Al-Dabbagh, A. Guo, Z. Junk, P. Wang, J. Tags: antimony(I) antimony(III) N,N ′ -bis(2,6-diisopropylphenyl)formamidine crystal structure formamidinate research papers Source Type: research
Mechanochemical synthesis insights and solid-state characterization of quininium aspirinate, a glass-forming drug – drug salt
Quinine (an antimalarial) and aspirin (a nonsteroidal anti-inflammatory drug) were combined into a new drug – drug salt, quininium aspirinate, C20H25N2O2+ · C9H7O4 − , by liquid-assisted grinding using stoichiometric amounts of the reactants in a 1:1 molar ratio, and water, EtOH, toluene, or heptane as additives. A tetrahydrofuran (THF) solution of the mechanochemical product prepared using EtOH as additive led to a single crystal of the same material obtained by mechanochemistry, which was used for crystal structure determination at 100 K. Powder X-ray diffraction ruled out crystallographic phase transitions in t...
Source: Acta Crystallographica Section C - August 25, 2021 Category: Chemistry Authors: Harris, N. Benedict, J. Dickie, D.A. Pagola, S. Tags: drug – drug salt mechanochemistry liquid-assisted grinding crystal structure antimalarial aspirin quinine NSAID research papers Source Type: research
Square network based upon the molecular salt of the tetraprotonated photoproduct rtct-tetrakis(pyridin-4-yl)cyclobutane and the sulfate anion
The formation and crystal structure of a hydrated molecular salt that results in a square network is reported. The crystalline solid is based upon the tetraprotonated photoproduct rtct-tetrakis(pyridin-4-yl)cyclobutane (4H-rtct-TPCB)4+ along with two sulfate anions (SO42 − ) and eight waters of hydration, namely, 4,4 ′ ,4 ′ ′ ,4 ′ ′ ′ -(cyclobutane-1,2,3,4-tetrayl)tetrapyridinium bis(sulfate) octahydrate, C24H24N44+ · 2SO42 − · 8H2O. The fully protonated photoproduct acts as a four-connecting node within the square network by engaging in four charge-assisted N+ — H...O hydrogen bonds to the sulfate anio...
Source: Acta Crystallographica Section C - August 25, 2021 Category: Chemistry Authors: Santana, C.L. Reinheimer, E.W. Groeneman, R.H. Tags: [2 2] cycloaddition reaction hydrogen bonding square network cyclobutane crystal structure research papers Source Type: research
Synthesis of luminescent cocrystals based on fluoranthene and the analysis of weak interactions and photophysical properties
A series of luminescent cocrystals with fluoranthene (C16H10) as the fluorophore and benzene-1,2,4,5-tetracarbonitrile (TCNB, C10H2N4), 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile (TFP, C8F4N2) and 1,2,3,4,5,6,7,8-octafluoronaphthalene (OFN, C10F8) as the coformers was designed and synthesized. Structure analysis revealed that these layered structures were due to charge transfer, π – π interactions and hydrogen bonding. Density functional theory (DFT) calculations show that fluoranthene – TCNB and fluoranthene – TFP have charge-transfer properties, while fluoranthene – OFN does not, indicating that fluoranthene...
Source: Acta Crystallographica Section C - August 24, 2021 Category: Chemistry Authors: Wu, P. Zhou, L. Xia, S. Yu, L. Tags: self-assembly supramolecular cocrystal fluorescent luminescent material crystal structure analysis DFT fluoranthene naphthalene terephthalonitrile benzonitrile research papers Source Type: research
Iron(II) – alkoxide and – aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II) – catecholate counterpart
The phenyltris[(tert-butylthio)methyl]borate ligand, [PhTttBu], has been studied extensively as a platform for coordination, organometallic, and bioinorganic chemistry, especially with 3d metals. While [PhTttBu]Co(3,5-DBCatH) (3,5-DBCatH is 3,5-di-tert-butylcatecholate), a CoII – monoanionic catecholate complex, was successfully isolated to model the active site of cobalt(II)-substituted homoprotocatechuate 2,3-dioxygenase (Co-HPCD) [Wang et al. (2019). Inorg. Chim. Acta, 488, 49 – 55], its iron(II) counterpart, [PhTttBu]Fe(3,5-DBCatH), was not accessible via similar synthetic routes. Switching the nucleophile from cat...
Source: Acta Crystallographica Section C - August 23, 2021 Category: Chemistry Authors: Wang, P. Yap, G.P.A. Riordan, C.G. Tags: iron cobalt thioether aryloxide alkoxide catecholate crystal structure research papers Source Type: research
Two crystallographic forms and the absolute structure of 5 α ,14 α -androstane
5 α ,14 α -Androstane (C19H32) crystallizes in two different polymorphic forms in the same vapor diffusion experiment. The major form (Form I) crystallizes as thin plates in the space group P21, with Z = 4. These plates are twinned along a long c axis of length 43 Å and readily suffer from radiation damage when diffracted. The minor form (Form II) crystallizes as fine needles in the space group P212121, Z = 3. In the minor form, 5 α ,14 α -androstane cocrystallizes with 5 α ,14 α -androstan-17-one, an oxidation product of 5 α ,14 α -androstane. The presence of 5 α ,14 α -androstan-17-one in the minor f...
Source: Acta Crystallographica Section C - August 20, 2021 Category: Chemistry Authors: Crittenden, C.M. DiPasquale, A.G. Tags: androstane crystal structure absolute structure chiral hydrocarbon polymorphic forms free energy light-atom structure research papers Source Type: research
