Acta Crystallographica Section C最新文献

{"title":"Borotropic shifting of the [hydro­tris­(2′-furyl)pyrazol-1-yl]borate ligand in high-coordinate lan­tha­nide com­plexes","authors":"Thomas, J.R., Sulway, S.A.","doi":"10.1107/s2053229624003115","DOIUrl":"https://doi.org/10.1107/s2053229624003115","url":null,"abstract":"","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140576654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of an iron triazole complex resulting from the unexpected ligand cleavage of a triazolium carbene precursor","authors":"Roman Pacholski, Krzysztof Durka, Piotr Buchalski","doi":"10.1107/s2053229624002973","DOIUrl":"https://doi.org/10.1107/s2053229624002973","url":null,"abstract":"Typically reactions of N-heterocyclic carbenes with transition metals are straightforward and require a carbene salt, a base strong enough to deprotonate such a salt and a metal. Yet when carbene precursors are in the form of triazolium salts, reaction may not proceed as easily as expected. In our work, we intended to obtain a triazolylidene complex of iron(II) chloride, but due to the presence of small amounts of water in the tetrahydrofuran solvent used, bis(acetonitrile)tetrakis(1-benzyl-1<i>H</i>-1,2,4-triazole-κ<i>N</i>⁴)iron(II) μ-oxido-bis[trichloridoferrate(III)] acetonitrile disolvate, [Fe(C₉H₉N₃)₄(CH₃CN)₂][Fe₂Cl₆O]·2CH₃CN – an interesting anion with a linear geometry of the O atom – was formed instead of the iron carbene complex. Reaction proceeded <i>via</i> cleavage of the alkyl N-substituent of the triazolium salt. The formation of the product was confirmed by X-ray crystallography. The crystal structure and possible reaction pathways are discussed.","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140576744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Absolute structure determination of Berkecoumarin by X-ray and electron diffraction","authors":"Decato, D., Palatinus, L., Stierle, A., Stierle, D.","doi":"10.1107/s2053229624003061","DOIUrl":"https://doi.org/10.1107/s2053229624003061","url":null,"abstract":"","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140576627","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and in-silico evaluation of aryl­sul­fon­amide Schiff bases for potential activity against colon cancer","authors":"Kolade, S.O., Aina, O.S., Gordon, A.T., Hosten, E.C., Olasupo, I.A., Ogunlaja, A.S., Asekun, O.T., Familoni, O.B.","doi":"10.1107/s205322962400233x","DOIUrl":"https://doi.org/10.1107/s205322962400233x","url":null,"abstract":"","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140324636","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure, intermolecular interactions, charge–density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study","authors":"Hemalatha Balasubramanian, Petchi Raman Mariappan, Kumaradhas Poomani","doi":"10.1107/s2053229624002250","DOIUrl":"https://doi.org/10.1107/s2053229624002250","url":null,"abstract":"Acridines are a class of bioactive agents which exhibit high biological stability and the ability to intercalate with DNA; they have a wide range of applications. Pyridine derivatives have a wide range of biological activities. To enhance the properties of acridine and 2-amino-3-methylpyridine as the active pharmaceutical ingredient (API), 4-nitrobenzoic acid was chosen as a coformer. In the present study, a mixture of acridine and 4-nitrobenzoic acid forms the salt acridinium 4-nitrobenzoate, C₁₃H₁₀N⁺·C₇H₄NO₄⁻ (<b>I</b>), whereas a mixture of 2-amino-3-methylpyridine and 4-nitrobenzoic acid forms the salt 2-amino-3-methylpyridinium 4-nitrobenzoate, C₆H₉N₂⁺·C₇H₄NO₄⁻ (<b>II</b>). In both salts, protonation takes place at the ring N atom. The crystal structure of both salts is predominantly governed by hydrogen-bond interactions. In salt <b>I</b>, C—H…O and N—H…O interactions form an infinite chain in the crystal, whereas in salt <b>II</b>, intermolecular N—H…O interactions form an eight-membered <i>R</i>₂²(8) ring motif. A theoretical charge–density analysis reveals the charge–density distribution of the inter- and intramolecular interactions of both salts. An <i>in-silico</i> ADME analysis predicts the druglikeness properties of both salts and the results confirm that both salts are potential drug candidates with good bioavailability scores and there is no violation of the Lipinski rules, which supports the druglikeness properties of both salts. However, although both salts exhibit drug-like properties, salt <b>I</b> has higher gastrointestinal absorption than salt <b>II</b> and hence it may be considered a potential drug candidate.","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140168705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Oxygen quenching of structurally characterized [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II)","authors":"Zane S. Dash, Raymond Q. Huang, Ana N. Kimber, Opeyemi T. Olubajo, Mark Polk, Oliver P. Rancu, Lauren L. Zhang, Jane Fu, Nejc Nagelj, Kristopher G. Reynolds, Shao-Liang Zheng, Dilek K. Dogutan","doi":"10.1107/s2053229624001621","DOIUrl":"https://doi.org/10.1107/s2053229624001621","url":null,"abstract":"The compound [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II), [Pt(C₅₂H₄₀F₄N₄)] or Pt(II)TFP, has been synthesized and structurally characterized by single-crystal X-ray crystallography. The Pt porphyrin exhibits a long-lived phosphorescent excited state (τ₀ = 66 µs), which has been characterized by transient absorption and emission spectroscopy. The phosphorescence is extremely sensitive to oxygen, as reflected by a quenching rate constant of 5.0 × 10⁸ <i>M</i>⁻¹ s⁻¹, and as measured by Stern–Volmer quenching analysis.","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139968153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-pressure study of a 3d–4f heterometallic CuEu–organic skeleton","authors":"Ke Yang, Yuting Yang, Ziqin Yao, Sisi Cheng, Xue Cui, Xingyi Wang, Yi Han, Feiyan Yi, Guang Mo","doi":"10.1107/s205322962400010x","DOIUrl":"https://doi.org/10.1107/s205322962400010x","url":null,"abstract":"We prepared a 3<i>d</i>–4<i>f</i> heterobimetallic CuEu–organic framework NBU-8 with a density of 1921 kg m⁻³ belonging to the family of dense packing materials (dense metal–organic frameworks or MOFs). This MOF material was prepared from 4-(pyrimidin-5-yl)benzoic acid (HPBA) with a bifunctional ligand site as a tripodal ligand and Cu²⁺ and Eu³⁺ as the metal centres; the molecular formula is Cu₃Eu₂(PBA)₆(NO₃)₆·H₂O. This material is a very promising dimethylformamide (DMF) molecular chemical sensor. Systematic high-pressure studies of NBU-8 were carried out by powder X-ray diffraction, high-pressure X-ray diffraction and molecular dynamics simulation. The high-pressure experiment shows that the (006) diffraction peak of the crystal structure moves toward a low angle with increasing pressure, accompanied by the phenomenon that the <i>d</i>-spacing increases, and as the pressure increases, the (10<img alt=\"overline{2}\" loading=\"lazy\" src=\"/cms/asset/d522fc89-d7d8-43e4-9908-cf95004ca08d/ayc2oc3022-gra-0001.png\"/>) diffraction peak moves to a higher angle, the amplitude of the <i>d</i>-spacing is significantly reduced and finally merges with the (006) diffraction peak into one peak. The amplitude of the <i>d</i>-spacing is significantly reduced, indicating that NBU-8 compresses and deforms along the <i>a</i>-axis direction when subjected to uniform pressure. This is caused by tilting of the ligands to become more vertical along the <i>c</i> direction, leading to its expansion. This allows greater contraction along the <i>a</i> direction. We also carried out a Rietveld structure refinement and a Birch–Murnaghan solid-state equation fitting for the high-pressure experimental results. We calculated the bulk modulus of the material to be 45.68 GPa, which is consistent with the calculated results. The framework is among the most rigid MOFs reported to date, exceeding that of Cu–BTC. Molecular dynamics simulations estimated that the mechanical energy absorbed by the system when pressurized to 5.128 GPa was 249.261 kcal mol⁻¹. The present work will provide fresh ideas for the study of mechanical energy in other materials.","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139670084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"X-ray crystallographic structure of a novel enantiopure chiral isothiourea with potential applications in enantioselective synthesis","authors":"J. Alejandro Savin, C. Gabriela Ávila-Ortíz, Marco Antonio Leyva-Ramírez, Eusebio Juaristi","doi":"10.1107/s2053229623010781","DOIUrl":"https://doi.org/10.1107/s2053229623010781","url":null,"abstract":"The synthesis of a chiral isothiourea, namely, (4a<i>R</i>,8a<i>R</i>)-3-phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-<i>b</i>]thiazol-9-ium bromide, C₁₅H₁₇N₂S⁺·Br⁻, with potential organocatalytic and anti-inflammatory activity is reported. The preparation of the heterocycle of interest was carried out in two high-yielding steps. The hydrobromide salt of the isothiourea of interest provided suitable crystals for X-ray diffraction analysis, the results of which are reported. Salient observations from this analysis are the near perpendicular arrangement of the phenyl ring and the mean plane of the heterocycle. This conformational characteristic may be relevant with regard the stereoselectivity induced by the chiral isothiourea in asymmetric reactions. Furthermore, evidence was found for the existence of an S…Br⁻ halogen bond.","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139096628","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5","authors":"Sweta Yadav, Jai Prakash","doi":"10.1107/s2053229623011099","DOIUrl":"https://doi.org/10.1107/s2053229623011099","url":null,"abstract":"We report the structural characterization of a new quaternary telluride, Ba₂Y_0.87(1)Mn_1.71(1)Te₅, which was synthesized by the direct reaction of the elements inside a vacuum-sealed fused-silica tube. The quaternary phase is the first member of the Ba–<i>M</i>–Mn–Te system (<i>M</i> = Sc and Y). The composition and structure of the phase were elucidated using SEM–EDX (scanning electron microscopy–energy dispersive X-ray spectrometry) and single-crystal X-ray diffraction (SCXRD) studies. The title phase is nonstoichiometric and crystallizes in the monoclinic system (space group <i>C</i>2/<i>m</i>) having the refined unit-cell parameters <i>a</i> = 15.1466 (8), <i>b</i> = 4.5782 (3), <i>c</i> = 10.6060 (7) Å and β = 116.956 (2)°, with two formula units (<i>Z</i> = 2). The pseudo-two-dimensional crystal structure of Ba₂Y_0.87(1)Mn_1.71(1)Te₅ consists of distorted YTe₆ octahedra and MnTe₄ tetrahedra as the building blocks of the structure. The YTe₆ octahedra are arranged to form infinite one-dimensional chains by sharing edges along the [010] direction. These chains are further connected to the MnTe₄ tetrahedra along the <i>c</i> axis to create layered two-dimensional polyanionic [Y_0.87(1)Mn_1.71(1)Te₅]⁴⁻ units. The stuffing of Ba²⁺ cations in between the layers of [Y_0.87(1)Mn_1.71(1)Te₅]⁴⁻ anions brings the charge neutrality of the structure. Each Ba atom in the structure sits at the centre of a distorted monocapped trigonal prism-like polyhedron of seven Te atoms.","PeriodicalId":510890,"journal":{"name":"Acta Crystallographica Section C","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139072454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}