Acta Crystallographica Section C Structural Chemistry最新文献

Structural insights into 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers with antibacterial activity. 具有抗菌活性的3-[5-（氯苯吡啶）罗丹宁]丙酸异构体的结构研究。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-23 DOI: 10.1107/S2053229625005169

Waldemar Tejchman, Krzysztof Zborowski, Wojciech Nitek, Ewa Żesławska

{"title":"Structural insights into 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers with antibacterial activity.","authors":"Waldemar Tejchman, Krzysztof Zborowski, Wojciech Nitek, Ewa Żesławska","doi":"10.1107/S2053229625005169","DOIUrl":"10.1107/S2053229625005169","url":null,"abstract":"The rhodanine derivatives are a group of compounds known for their pharmacological action. Four new crystal structures of 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers, characterized by X-ray diffraction analysis and theoretical calculations, are reported. 3-[5-(2-Chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazoliden-3-yl]propanoic acid, C13H10ClNO3S2, 1, crystallizes in the space group P21/c, with one molecule in the asymmetric unit. The other compounds, namely, 3-[5-(3-chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazoliden-3-yl]propanoic acid, C13H10ClNO3S2, 2 and its polymorph 2p, and 3-[5-(4-chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazoliden-3-yl]propanoic acid, C13H10ClNO3S2, 3, crystallize in the triclinic centrosymmetric space group, with one molecule in the asymmetric unit. The geometry of the created polymorphs indicates differences in the conformation of the carboxyethyl moiety and the position of the chlorine substituent on the aromatic ring. The crystal packing in all four presented crystal structures is dominated by intermolecular O-H...O hydrogen bonds. The calculated energies of the presented compounds show that the most biologically active, i.e. 1, has the lowest stability, while the least active, i.e. 3, is the most stable. Several theoretical descriptors were used to correlate the structural features of the studied compounds with their biological activity.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"420-429"},"PeriodicalIF":0.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144473729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal growth of an unusual salt derived from methanesulfonic acid: Rb(CH₃SO₃)(CH₃SO₃H). 从甲磺酸中提取的一种不寻常的盐的结晶生长：Rb(CH3SO3)（CH3SO3H）。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-26 DOI: 10.1107/S205322962500556X

Eric Gabilondo, P Shiv Halasyamani

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Synthesis and structural characterization of ruthenium(II) hydrido carbonyl triphenylphosphine α-diimine complexes with derivatives of 2,2'-bipyridine. 钌（II）羟基羰基三苯基膦α-二亚胺与2,2'-联吡啶衍生物配合物的合成与结构表征

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-09 DOI: 10.1107/S2053229625004619

Waldemar Wysocki, Zbigniew Karczmarzyk, Anna Kamecka

{"title":"Synthesis and structural characterization of ruthenium(II) hydrido carbonyl triphenylphosphine α-diimine complexes with derivatives of 2,2'-bipyridine.","authors":"Waldemar Wysocki, Zbigniew Karczmarzyk, Anna Kamecka","doi":"10.1107/S2053229625004619","DOIUrl":"10.1107/S2053229625004619","url":null,"abstract":"The structural and emission properties of two ruthenium(II) polypyridyl complexes, namely, carbonyl(4,4'-di-tert-butyl-2,2'-bypyridine)hydridobis(triphenylphosphine)ruthenium(II) hexafluorophosphate, [RuH(C18H24N2)(C18H15P)2(CO)]PF6 or [Ru(H)(CO)(dtbbpy)(PPh3)2]PF6 (dtbbpy is 4,4'-di-tert-butyl-2,2'-bipyridine), and (2,2'-biquinoline)carbonylhydridobis(triphenylphosphine)ruthenium(II) hexafluorophosphate, [RuH(C18H12N2)(C18H15P)2(CO)]PF6 or [Ru(H)(CO)(bq)(PPh3)2]PF6 (bq is 2,2'-biquinoline), were characterized by spectroscopic analysis, X-ray diffraction and density functional theory (DFT) <!?up><!?tlsb><!?down>computational methods, and compared to the parent [Ru(H)(CO)(bpy)(PPh3)2]PF6 complex (bpy is 2,2'-bipyridine). The X-ray analysis of these compounds showed a slightly distorted octahedral geometry of the RuII ion typical for this kind of complex. Classical hydrogen bonds are not observed in the crystals of the investigated complexes. Weak intermolecular C-H...F contacts and, as shown by the Hirshfeld surface analysis, H...H interactions have the dominant contributions in the molecular packing in both structures. In CH2Cl2 solution at 298 K, both complexes show a weak broad emission band attributed to S0←3*MLCT transitions. At 77 K in frozen methanol/ethanol glass, the complexes exhibit strong luminescence of MLCT origin. DFT calculations confirm that the optimized geometries are in good agreement with the experimental structures. In the excited state, changes are observed in the metal-ligand bond lengths, which are consistent with a metal-to-ligand charge transfer (MLCT) character.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"397-407"},"PeriodicalIF":0.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Electron diffraction in structural chemistry. 结构化学中的电子衍射。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-26 DOI: 10.1107/S2053229625003444

Glenn P A Yap

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Standards for MicroED. MicroED标准。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-20 DOI: 10.1107/S2053229625004875

Johan Unge, Brent L Nannenga, Allen G Oliver, Tamir Gonen

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Investigation of the third-order nonlinear optical properties of a cobalt(II) complex constructed from 4,4'-oxydibenzoic acid and 4,4'-(1H-pyrazole-3,5-diyl)dipyridine. 由4,4'-氧二苯甲酸和4,4'-（1h -吡唑-3,5-二基）二吡啶构成的钴（II）配合物的三阶非线性光学性质研究。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-11 DOI: 10.1107/S2053229625005133

Ning Zhao, Zhaoxun Lian

{"title":"Investigation of the third-order nonlinear optical properties of a cobalt(II) complex constructed from 4,4'-oxydibenzoic acid and 4,4'-(1H-pyrazole-3,5-diyl)dipyridine.","authors":"Ning Zhao, Zhaoxun Lian","doi":"10.1107/S2053229625005133","DOIUrl":"10.1107/S2053229625005133","url":null,"abstract":"A novel mononuclear cobalt(II) complex, diaquabis[4-(4-carboxyphenoxy)<!?up><!?tlsb><!?down>benzoato-κO]bis{4-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]pyridine-κN}cobalt(II), [Co(C14H9O5)2(C13H10N4)2(H2O)2] or [Co(Hoba)2(bpp)2(H2O)2] [H2oba 4,4'-oxydibenzoic acid and bpp is 4,4'-(1H-pyrazole-3,5-diyl)bipyridine], was successfully synthesized via a hydrothermal approach. In this compound, the central CoII atom exhibits a hexacoordinate octahedral geometry. The complex molecules are interconnected through hydrogen-bonding interactions, constructing a three-dimensional supramolecular framework. UV-Vis absorption spectroscopy revealed two distinct absorption bands at 274 and 367 nm. The third-order nonlinear optical properties were investigated using Z-scan measurements. The results demonstrated pronounced negative refraction behaviour with a nonlinear refractive index n2 of -1.47 × 10-12 m2 W-1 and a third-order susceptibility χ(3) of 5.62 × 10-7 esu. These remarkable optical characteristics suggest that this cobalt(II) complex is a potential candidate for advanced photonic applications demanding high-performance third-order nonlinear optical materials.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"414-419"},"PeriodicalIF":0.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144273933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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A threefold interpenetrated three-dimensional cobalt(II) coordination polymer with highly sensitive sensing for nitrofurazone in aqueous medium. 一种对硝基呋喃酮在水介质中具有高灵敏度传感的三重互穿三维钴（II）配位聚合物。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-10 DOI: 10.1107/S2053229625004838

Weiwei Cheng, Jie Mei, Haijian Jiang, Weina Jiang

{"title":"A threefold interpenetrated three-dimensional cobalt(II) coordination polymer with highly sensitive sensing for nitrofurazone in aqueous medium.","authors":"Weiwei Cheng, Jie Mei, Haijian Jiang, Weina Jiang","doi":"10.1107/S2053229625004838","DOIUrl":"10.1107/S2053229625004838","url":null,"abstract":"A novel CoII-based coordination polymer, poly[[μ-4,4'-bis(2-methyl-1H-imid<!?up><!?tlsb><!?down>azol-1-yl)-1,1'-biphenyl-κ2N3:N3'](μ-5-nitrobenzene-1,3-dicarboxylato-κ2O1:O3)cobalt(II)], [Co(C8H3NO6)(C20H18N4)] or [Co(NO2-BDC)(4,4'-BMIBP)]n, (I), was synthesized successfully via a hydrothermal reaction. The synthesis employed 5-nitrobenzene-1,3-dicarboxylic acid (NO2-H2BDC) as the organic linker, 4,4'-bis(2-methyl-1H-imidazol-1-yl)-1,1'-biphenyl (4,4'-BMIBP) as the N-donor auxiliary ligand and cobalt(II) nitrate hexahydrate as the metal source. Structural characterization revealed that (I) crystallizes in a unique three-dimensional framework featuring a threefold parallel interwoven dmp network topology. Photoluminescence studies demonstrated that (I) exhibits remarkable sensitivity and selectivity for the detection of nitrofurazone (NFZ) in aqueous solution. Furthermore, systematic investigations were conducted to elucidate the potential fluorescence quenching mechanisms of (I) toward NFZ.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"408-413"},"PeriodicalIF":0.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144257084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structure of L-arginine and detection of trace DL-arginine by 3D ED. l -精氨酸的结构及痕量l -精氨酸的3D ED检测。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-07-01 Epub Date: 2025-06-20 DOI: 10.1107/S2053229625005091

Krishna P Khakurel, Sohail Mahmoudi

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Investigation into the third-order nonlinear optical properties of a three-dimensional cobalt(II) coordination polymer constructed from naphthalene-1,4-dicarboxylic acid and 4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine. 由萘-1,4-二羧酸和4,4'-（{2,2-二[（吡啶-4-酰基）甲基]丙烷-1,3-二基}双（氧））二吡啶构成的三维钴（II）配位聚合物的三阶非线性光学性质研究

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-08 DOI: 10.1107/S2053229625003894

Zhaoxun Lian, Ning Zhao

{"title":"Investigation into the third-order nonlinear optical properties of a three-dimensional cobalt(II) coordination polymer constructed from naphthalene-1,4-dicarboxylic acid and 4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine.","authors":"Zhaoxun Lian, Ning Zhao","doi":"10.1107/S2053229625003894","DOIUrl":"10.1107/S2053229625003894","url":null,"abstract":"A novel cobalt(II) coordination polymer, poly[diaqua[μ-4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine]bis(μ-naphthalene-1,4-dicarboxylato)dicobalt(II)], [Co2(C12H6O4)2(C25H24N4O4)(H2O)2]n or [Co2(1,4-nda)2(PDP)(H2O)2]n, (1), has been successfully synthesized through the hydrothermal reaction of CoCl2·6H2O with naphthalene-1,4-dicarboxylic acid (1,4-ndaH2) and 4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine (PDP). Compound (1) features a robust three-dimensional framework intricately interconnected by 1,4-nda2- and PDP spacers. Topological analysis identifies this architecture as a (4,4)-connected net with point symbol {36·46·513·63}. The UV-Vis spectrum displays an intense ligand-centred π→π* transition band at 305 nm. Z-scan measurements at 532 nm (7 ns pulse) demonstrate strong reverse saturable absorption activity with an absorption coefficient of 2.68 × 10-7 m W-1. This compound is anticipated to be a promising candidate for applications in third-order nonlinear optics.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"294-298"},"PeriodicalIF":0.7,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143955441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate. 新型偶氮化合物2-{2-[(E)-2-氧-1,2-二氢萘-1-酰基]肼基}苯甲酸甲酯的合成、晶体结构、Hirshfeld表面分析及实验与理论研究

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-06-01 Epub Date: 2025-05-13 DOI: 10.1107/S2053229625003523

Souheyla Chetioui, Nawel Khelloul, Nourdine Boukabcha, Nadia Benhalima, Sabrina Smati, Khaled Drim, Abdelkader Chouaih

{"title":"Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate.","authors":"Souheyla Chetioui, Nawel Khelloul, Nourdine Boukabcha, Nadia Benhalima, Sabrina Smati, Khaled Drim, Abdelkader Chouaih","doi":"10.1107/S2053229625003523","DOIUrl":"10.1107/S2053229625003523","url":null,"abstract":"The azo dye methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate, C18H14N2O3, was synthesized and subjected to an extensive experimental and theoretical study. Crystallizing in the monoclinic space group P21/c, the compound was analyzed using X-ray diffraction and density functional theory (DFT) calculations with the B3LYP functional and 6-311G(d,p) basis set. The results demonstrated a strong correlation between the experimental and theoretical geometrical parameters, with one of the tautomeric forms (denoted K, the NH/C=O tautomer) showing greater stability. Hirshfeld surface analysis revealed significant H...H, C...H and O...H interactions. Energy framework analysis indicated that dispersion forces play a crucial role in crystal stability. The vibrational and UV spectra were consistent between the experimental and theoretical data. The small energy gap in the K tautomeric form suggests higher polarizability, making it a promising candidate for optically active materials. Chemical reactivity descriptors highlighted the enhanced reactivity of the K tautomer. Reduced density gradient (RDG) analysis showed stronger hydrogen bonding in the second tautomer (denoted E, the N=N/C-OH tautomer), while molecular electrostatic potential (MEP) analysis identified high electron density around the O atoms, suggesting electrophilic sites. The high first-order hyperpolarizability of the compound points to potential nonlinear optical (NLO) applications. Biological studies suggested potential antipyretic activity, with COX-2 identified as a promising target for inhibition due to its strong binding affinity and effectiveness. These findings support further investigation into COX-2 inhibition.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"319-337"},"PeriodicalIF":0.7,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143959121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0