The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one
Four cocrystals containing N ′ -(butan-2-ylidene)pyridine-4-carbohydrazide (izbt) and one cocrystal containing N ′ -isopropylideneisonicotinohydrazide (izact) were synthesized by reacting isoniazid with either butan-2-one (for the former) or acetone (for the latter). The coformers used to synthesize the izbt cocrystals were 2,4-dihydroxybenzoic acid, 2,5-dihydroxybenzoic acid, 2-chloro-4-nitrobenzoic acid and 1-naphthoic acid. 1-Naphthoic acid was also used with izact to form a cocrystal. The 1:1 cocrystals are: N ′ -(butan-2-ylidene)pyridine-4-carbohydrazide – 1-naphthoic acid (izbt – 1nta), C10H13N3O · C11H8O2...
Source: Acta Crystallographica Section C - August 21, 2023 Category: Chemistry Authors: Scheepers, M.C. Lemmerer, A. Tags: crystal structure cocrystal isoniazid dicarboxylic acid pyridine carbohydrazide naphthoic acid thermal analysis research papers Source Type: research
Accurate X-ray diffraction data required for proper evaluation of bond valence sums and global instability indexes: redetermination of the crystal structures of diamond-like Cu2CdSiS4 and Cu2HgSnS4 as a case study
Our calculations of the global instability index (G) values for some diamond-like materials with the general formula I2 – II – IV – VI4 have indicated that the structures may be unstable or incorrectly determined. To compute the G value of a given compound, the bond valence sums (BVSs) must first be calculated using a crystal structure. Two examples of compounds with high G values, based on data from the literature, are the wurtz – stannite-type dicopper cadmium silicon tetrasulfide (Cu2CdSiS4) and the stannite-type dicopper mercury tin tetrasulfide (Cu2HgSnS4), which were first reported in 1967 and 1965, respectiv...
Source: Acta Crystallographica Section C - August 15, 2023 Category: Chemistry Authors: Treece, M.M. Kelly, J.C. Rosello, K.E. Craig, A.J. Aitken, J.A. Tags: stannite wurtz-stannite thiosilicate thiostannate sulfide chalcogenide crystal structure semiconductor research papers Source Type: research
Conformational polymorphism of 3-(azidomethyl)benzoic acid
Three conformational polymorphs of 3-(azidomethyl)benzoic acid, C8H7N3O2, are reported. All three structures maintain similar carboxylic acid dimers and π – π stacking. Crystal structure analysis and computational evaluations highlight the azidomethyl group as a source of conformational polymorphism, thus having potential implications in the design of solid-state reactions. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - August 10, 2023 Category: Chemistry Authors: Decato, D. Jahnke, M. Berryman, O. Tags: conformational polymorph conformational analysis crystal structure azide benzoic acid computational analysis research papers Source Type: research
Architecture of the rings of 5-arylidenerhodanine derivatives versus P-gp inhibition
5-Arylidene derivatives of rhodanine show various biological activities. The new crystal structures of five derivatives investigated towards ABCB1 efflux pump modulation are reported, namely, 2-[5-([1,1 ′ -biphenyl]-4-ylmethylidene]-4-oxo-2-thioxothiazolidin-3-yl)acetic acid dimethyl sulfoxide monosolvate, C18H13NO3S2 · C2H6OS (1), 4-[5-([1,1 ′ -biphenyl]-4-ylmethylidene]-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid, C20H17NO3S2 (2), 5-[4-(benzyloxy)benzylidene]-2-thioxothiazolidin-4-one, C17H13NO2S2 (3), 4-{5-[4-(benzyloxy)benzylidene]-4-oxo-2-thioxothiazolidin-3-yl}butanoic acid, C21H19NO4S2 (4), and 5-[4-(diphenyla...
Source: Acta Crystallographica Section C - August 7, 2023 Category: Chemistry Authors: Nitek, W. Szyma ń ska, E. Tejchman, W. Ż es ł awska, E. Tags: 5-arylidenerhodanine derivatives efflux pump inhibitor crystal structure hydrogen bonding induced-fit docking research papers Source Type: research
Low-dimensional compounds containing bioactive ligands. XXII. First crystal structure, cytotoxic activity and DNA and HSA binding of a zirconium(IV) complex with 8-hydroxyquinoline-2-carboxylic acid
A new zirconium(IV) complex, diaquabis(8-hydroxyquinoline-2-carboxylato- κ 3N,O2,O8)zirconium(IV) dimethylformamide disolvate, [Zr(C10H5NO3)2(H2O)2] · 2C3H7NO or [Zr(QCa)2(H2O)2] · 2DMF (1) (HQCaH is 8-hydroxyquinoline-2-carboxylic acid and DMF is dimethylformamide), was prepared and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray structure analysis. Complex 1 is a mononuclear complex in which the ZrIV atoms sit on the twofold axis and they are octacoordinated by two N and six O atoms of two tridentate anionic QCa2 − ligands, and two aqua ligands. Outside the coordination sphere are two D...
Source: Acta Crystallographica Section C - July 15, 2023 Category: Chemistry Authors: Harmo š ov á , M. Vilkov á , M. Kello, M. Smolko, L. Samol'ov á , E. Š ebov á , D. Poto č ň á k, I. Tags: crystal structure cytotoxicity ZrIV complex 8-hydroxyquinoline-2-carboxylic acid low-dimensional bioactive ligand DNA binding HSA binding research papers Source Type: research
The synthesis and crystal structure of (E)-2-{[(4-methoxynaphthalen-1-yl)methylidene]amino}-4-methylphenol: Hirshfeld surface analysis, DFT calculations and anticorrosion studies
The title Schiff base compound, (E)-2-{[(4-methoxynaphthalen-1-yl)methylidene]amino}-4-methylphenol, C19H17NO2 (I), was synthesized via the reaction of 2-amino-4-methylphenol with 4-methoxynaphthalene-1-carbaldehyde. The structure of I was characterized by NMR, IR and UV – Vis spectroscopies in different solvents. The interatomic contacts in the crystal structure were explored using Hirshfeld surface analysis, which, together with the two-dimensional fingerprint plots, confirm the predominance of dispersion forces in the crystal structure. The molecule of I has a twisted conformation, with the mean plane of the naphthale...
Source: Acta Crystallographica Section C - July 10, 2023 Category: Chemistry Authors: Yahiaoui, A.A. Ghichi, N. Hannachi, D. Mezhoud, B. Djedouani, A. Kraim, K. Crochet, A. Stoeckli-Evans, H. Tags: Schiff base crystal structure Hirshfeld surface analysis anticorrosion DFT calculations carbaldehyde quantum chemical calculations research papers Source Type: research
Solvent influence on the crystal structures of new cadmium tri-tert-butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
Monocrystals of dinuclear μ -1,4-bis(3-aminopropyl)piperazine- κ 4N1,N1 ′ :N4,N4 ′ -bis[bis(tri-tert-butoxysilanethiolato- κ S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10H24N4)] or [Cd2{SSi(OtBu)3}4( μ -BAPP)], 1, and polynuclear catena-poly[[bis(tri-tert-butoxysilanethiolato- κ S)cadmium(II)]- μ -1,4-bis(3-aminopropyl)piperazine- κ 2N1 ′ :N4 ′ ], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2( μ -BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP) and tri-tert-butoxysilanethiolate ligands, were obtained from the same ratio of reactants, but with different solvents used for the crystallization processes. T...
Source: Acta Crystallographica Section C - July 5, 2023 Category: Chemistry Authors: Kowalkowska-Zedler, D. Bru ź dziak, P. Hnatejko, Z. Ł yszczek, R. Brillowska-D ą browska, A. Ponikiewski, Ł . Cie ś la, B. Pladzyk, A. Tags: antifungal activity luminescence solvent influence crystal structure hydrogen bonding thiol piperazine research papers Source Type: research
Synthesis and crystal structures of two 1H-benzo[d]imidazole derivatives: DFT and anticorrosion studies, and Hirshfeld surface analysis
The title benzimidazole compounds, namely, 2-(4-methoxynaphthalen-1-yl)-1H-benzo[d]imidazole, C18H14N2O (I) and 2-(4-methoxynaphthalen-1-yl)-1-[(4-methoxynaphthalen-1-yl)methyl]-1H-benzo[d]imidazole ethanol monosolvate, C30H24N2O2 · C2H6O (II), were synthesized by the condensation reaction of benzene-1,2-diamine with 4-methoxynaphthalene-1-carbaldehyde in the ratios 1:1 and 1:2, respectively. In I, the mean plane of the naphthalene ring system is inclined to that of the benzimidazole ring by 39.22 (8) ° , while in II, the corresponding dihedral angle is 64.76 (6) ° . This difference is probably influenced by the...
Source: Acta Crystallographica Section C - June 29, 2023 Category: Chemistry Authors: Ghichi, N. Djedouani, A. Hannachid, D. Elhadi, S.M. Benboudiaf, A. Merazig, H. Ouksel, L. Hellal, A. Stoeckli-Evans, H. Tags: benzo[d]imidazole 4-methoxynaphthalene hydrogen bonding crystal structure Hirshfeld surfaces DFT calculations anticorrosion research papers Source Type: research
Synthesis, structure, ADME and biological activity of three 2,6-disubstituted thiosemicarbazone derivatives
Three new 2,6-disubstituted thiosemicarbazone derivatives of pyridine, namely, 2-{amino[6-(pyrrolidin-1-yl)pyridin-2-yl]methylidene}-N,N-dimethylhydrazine-1-carbothioamide, C13H20N6S, 2-{amino[6-(piperidin-1-yl)pyridin-2-yl]methylidene}-N,N-dimethylhydrazine-1-carbothioamide, C14H22N6S, and 2-[amino(6-phenoxypyridin-2-yl)methylidene]-N,N-dimethylhydrazine-1-carbothioamide monohydrate, C15H17N5OS · H2O, have been synthesized and characterized by NMR spectroscopy and low-temperature single-crystal X-ray diffraction. In addition, their antibacterial and anti-yeast activities have been determined. The ability of the tested co...
Source: Acta Crystallographica Section C - June 27, 2023 Category: Chemistry Authors: Ziembicka, D. Olczak, A. Gobis, K. Korona-G ł owniak, I. Pietrzak, A. Augustynowicz-Kope ć , E. G ł ogowska, A. Zaborowski, M. Szczesio, M. Tags: ADME biological activity thiosemicarbazone low temperature crystal structure antibacterial anti-yeast antifungal research papers Source Type: research
Z-Ala – Ile-OH, a dipeptide building block suitable for the formation of orthorhombic microtubes
Self-assembling dipeptides have emerged in the last two decades as promising building blocks for the development of novel biomaterials. Among the various classes of dipeptides, aromatic dipeptides and especially diphenylalanine (Phe – Phe), which forms hexagonal nanotubes, have been the most extensively studied. However, aliphatic peptides or mixed aromatic – aliphatic dipeptides seem just as promising, exhibiting various structures ranging from amyloid fibrils to microtubes. Herein we report the single-crystal structure of an aliphatic dipeptide, alanine – isoleucine (Ala – Ile), C17H24N2O5, protected with a benzy...
Source: Acta Crystallographica Section C - June 22, 2023 Category: Chemistry Authors: Gessmann, R. Garcia-Saez, I. Simatos, G. Mitraki, A. Tags: chiral peptide hydrogen bonding microtube Z-protection group alanine isoleucine crystal structure research papers Source Type: research
Boron – π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach
In the title compounds, 3-(dihydroxyboryl)anilinium bisulfate monohydrate, C6H9BNO2+ · HSO4 − · H2O (I), and 3-(dihydroxyboryl)anilinium methyl sulfate, C6H9BNO2+ · CH3SO4 − (II), the almost planar boronic acid molecules are linked by pairs of O — H...O hydrogen bonds, forming centrosymmetric motifs that can be described by the graph-set R22(8) motif. In both crystals, the B(OH)2 group acquires a syn – anti conformation (with respect to the H atoms). The presence of the hydrogen-bonding functional groups B(OH)2, NH3+, HSO4 − , CH3SO4 − and H2O generates three-dimensional hydrogen-bonded networks, in which th...
Source: Acta Crystallographica Section C - June 19, 2023 Category: Chemistry Authors: Rivera-Segura, J. Barba, V. Hernandez-Ahuactzi, I.F. Tlahuext, H. Tags: hydrogen bonds boron – π interactions supramolecular synthons dihydroxyboryl anilinium bisulfate organoboronic acid crystal structure research papers Source Type: research
Construction of a PbII coordination polymer from a semi-rigid ditopic 2,2-biimidazole derivative: synthesis, crystal structure and characterization
A new PbII coordination polymer, poly[0.75(aqua)[ μ 3-4,4 ′ -(1H,1 ′ H-[2,2 ′ -biimidazole]-1,1 ′ -diyl)dibenzoato- κ 5O,O ′ ;N;O ′ ′ ,O ′ ′ ′ ]]lead(II)] 1.25-hydrate], {[Pb(C20H12N4O4)(H2O)0.75] · 1.25H2O}n or {[Pb(L)(H2O)0.75] · 1.25H2O}n (1) [H2L = 4,4 ′ -(1H,1 ′ H-[2,2 ′ -biimidazole]-1,1 ′ -diyl)dibenzoic acid], was synthesized under solvothermal reaction conditions and characterized using microanalysis, IR spectroscopy and thermogravimetric analysis. Single-crystal structure analysis reveals that a two-dimensional corrugated layer structure is formed in 1 and that neighbouring layers ...
Source: Acta Crystallographica Section C - June 14, 2023 Category: Chemistry Authors: Liu, X. Cai, H. Zhou, R. Li, Y. Tags: coordination polymer supramolecular network crystal structure fluorescence sensing lead(II) complex 2,2 ′ -biimidazole dibenzoic acid photoluminescence research papers Source Type: research
Tb2 – xNdxZn17 – yNiy (x = 0.5, y = 4.83): a new intermetallic with a maximum disordered structure and its hydrogen storage properties
The ternary Tb2 – xNdxZn17 – yNiy (x = 0.5, y = 4.83) disordered phase belongs to the structural family based on the rhombohedral Th2Zn17 structure type. The structure is maximally disordered since all the sites are occupied by statistical mixtures of atoms. The Tb/Nd mixture of atoms occupies the 6c site (site symmetry 3m). The statistical mixtures Ni/Zn consisting of more Ni atoms are located in the 6c and 9d (symmetry .2/m) sites. In the following 18f (site symmetry .2) and 18h (site symmetry .m) sites are located Zn/Ni statistical mixtures which consist of more Zn atoms. Zn/Ni atoms form three-dimensional net...
Source: Acta Crystallographica Section C - May 24, 2023 Category: Chemistry Authors: Nytka, V. Kordan, V. Stetskiv, A. Pavlyuk, V. Tags: hydrogen storage crystal structure disordered structure intermetallic compound hydride terbium neodymium zinc nickel research papers Source Type: research
Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide
N-[(4-Fluorophenyl)sulfanyl]phthalimide (C14H8FNO2S, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) approach, as well as spectrochemically using FT – IR and 1H and 13C NMR spectroscopy, and elemental analysis. The observed and stimulated spectra are in very good agreement for the DFT method. The in vitro antimicrobial activity of FP against three Gram-positive bacteria, three Gram-negative bacteria and two fungi were determined using the serial dilution method, and FP showed the highest antibacterial activ...
Source: Acta Crystallographica Section C - May 24, 2023 Category: Chemistry Authors: Ç akmak, Ş . Aycan, T. Yakan, H. Veyiso ğ lu, A. Tanak, H. Evecen, M. Tags: sulfenimide phthalimide XRD antimicrobial activity spectroscopic studies ADMET crystal structure research papers Source Type: research
Halogen bonds, chalcogen bonds, pnictogen bonds, tetrel bonds and other σ -hole interactions: a snapshot of current progress
We report here on the status of research on halogen bonds and other σ -hole interactions involving p-block elements in Lewis acidic roles, such as chalcogen bonds, pnictogen bonds and tetrel bonds. A brief overview of the available literature in this area is provided via a survey of the many review articles that address this field. Our focus has been to collect together most review articles published since 2013 to provide an easy entry into the extensive literature in this area. A snapshot of current research in the area is provided by an introduction to the virtual special issue compiled in this journal, comprising 11 ar...
Source: Acta Crystallographica Section C - May 22, 2023 Category: Chemistry Authors: Brammer, L. Peuronen, A. Roseveare, T.M. Tags: halogen bond chalcogen bond pnictogen bond tetrel bond sigma-hole noncovalent interaction supramolecular chemistry research papers Source Type: research
