Acta Crystallographica Section E: Crystallographic Communications最新文献

Crystal structure and Hirshfeld surface analysis of the chalcone derivative (2E)-3-[4-(di-phenyl-amino)phen-yl]-1-[4-(prop-1-yn-2-yl-oxy)phen-yl]prop-2-en-1-one. 查尔酮衍生物(2E)-3-[4-（二苯基氨基）苯基]-1-[4-（丙-1- yn2 -基氧）苯基]丙-2-en-1-one的晶体结构和Hirshfeld表面分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011721

Sundarasamy Madhan, M NizamMohideen, Vijayan Viswanathan, Devadasan Velmurugan

引用次数: 0

Crystal structure of di-μ-acetato-κ⁴ O:O'-bis{(acetato-κ² O,O')tetra-aqua-[1-(pyridin-2-yl-methylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN ¹]lanthanum(III)} dinitrate hemihydrate. 二μ-乙酰氨基-κ 4o:O′-双{（乙酰氨基-κ 2o，O′）四水-[1-（吡啶-2-基甲基-κ n）-2-（吡啶-2-基-κ n）肼-κ n1]半水合镧（III）}的晶体结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024012349

Mbossé Ndiaye-Gueye, Bocar Traoré, Ibrahima Elhadji Thiam, Ousmane Diouf, Emmanuel Wenger, Abdou Salam Sall, Claude Lecomte, Mohamed Gaye

{"title":"Crystal structure of di-μ-acetato-κ4 O:O'-bis{(acetato-κ2 O,O')tetra-aqua-[1-(pyridin-2-yl-methylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN 1]lanthanum(III)} dinitrate hemihydrate.","authors":"Mbossé Ndiaye-Gueye, Bocar Traoré, Ibrahima Elhadji Thiam, Ousmane Diouf, Emmanuel Wenger, Abdou Salam Sall, Claude Lecomte, Mohamed Gaye","doi":"10.1107/S2056989024012349","DOIUrl":"https://doi.org/10.1107/S2056989024012349","url":null,"abstract":"In the binuclear title complex, [La2(C2H3O2)4(C11H10N4)(H2O)4](NO3)2·0.5H2O, the two lanthanum ions are nine coordinate in a distorted trigonal-prismatic geometry. Each LaIII ion is bonded to three N atoms of the Schiff base, 1-(pyridin-2-yl)-2-(pyridin-2-yl-methyl-ene)hydrazine and is coordinated by one acetate group, which acts in η 2-bidentate mode and two acetate groups that act in μ 2-mode between the two LaIII ions. Two η 1-water mol-ecules complete the coordination sphere. All bond lengths in the coordination environment of the LaIII ion are slightly larger than those observed in the isostructural NdIII and SmIII complexes. The LaIII⋯LaIII distance is 4.6696 (6) Å. In the crystal, extensive O-H⋯O hydrogen-bonding inter-actions involving the coordinated water mol-ecules and the non-coordinating nitrate anions, as well as the oxygen atoms of the acetate groups, generate an overall three-dimensional supra-molecular network.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 1","pages":"85-89"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701776/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Crystal structure of luliconazole. luliconazole的晶体结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011812

Anna Ben, Lilianna Chęcińska

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Synthesis, crystal structure and thermal properties of poly[di-μ-bromido-(μ-2,5-di-methyl-pyrazine)cadmium(II)]. 聚[二μ-溴-（μ-2,5-二甲基吡嗪）镉（II）]的合成、晶体结构和热性能

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011824

Christian Näther

{"title":"Synthesis, crystal structure and thermal properties of poly[di-μ-bromido-(μ-2,5-di-methyl-pyrazine)cadmium(II)].","authors":"Christian Näther","doi":"10.1107/S2056989024011824","DOIUrl":"https://doi.org/10.1107/S2056989024011824","url":null,"abstract":"The title compound, [CdBr2(C6H8N2)] n , was prepared by the reaction of cadmium bromide with 2,5-di-methyl-pyrazine in water. Its asymmetric unit consists of one Cd cation and one 2,5-di-methyl-pyrazine ligand that are located on a crystallographic mirror plane as well as one bromide anion that occupies a general position. The Cd cations are sixfold coordinated by four bromide anions and two 2,5-di-methyl-pyrazine ligands within slightly distorted trans-CdBr4N2 octa-hedra. The cations are linked into [100] chains via pairs of bridging bromide anions that are further connected into (001) layers by the bridging 2,5-di-methyl-pyrazine ligands. Powder X-ray diffraction (PXRD) shows that a pure crystalline phase has been obtained. Thermogravimetry coupled to differential thermoanalysis (TG-TDA) reveal that the 2,5-di-methyl-pyrazine ligands are removed in two separate steps leading to the formation of a compound with the composition (CdBr2)2(2,5-di-methyl-pyrazine) that decomposes into CdBr2 upon further heating. PXRD measurements of the residue obtained after the first mass loss show that a new crystalline phase has been formed.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 1","pages":"29-33"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701770/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κO}cobalt(II). 配位化合物四水双-{2-[（5-甲基-1,3,4-硫-二唑-2-基）磺基]乙酰氨基-κ o}钴（II）的合成、晶体结构、Hirshfeld表面分析和DFT计算

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011939

Ekaterina Kinshakova, Batirbay Torambetov, Simranjeet Kaur, Jamshid Ashurov, Shakhnoza Kadirova

{"title":"Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κO}cobalt(II).","authors":"Ekaterina Kinshakova, Batirbay Torambetov, Simranjeet Kaur, Jamshid Ashurov, Shakhnoza Kadirova","doi":"10.1107/S2056989024011939","DOIUrl":"https://doi.org/10.1107/S2056989024011939","url":null,"abstract":"A novel coordination compound, [Co(L)2(H2O)4], was synthesized from aqueous solutions of Co(NO3)2 and the ligand 2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetic acid (HL, C5H6N2O2S2). In the monoclinic crystals (space group P21/c), the cobalt(II) ion is located about a centre of symmetry and is octa-hedrally coordinated by two L- anions in a monodentate fashion through carboxyl O atoms and by four water mol-ecules. A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation. In the crystal, inter-molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter-molecular inter-actions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 1","pages":"63-68"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701765/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Binary solvent participation in crystals of a multi-aromatic 1,2,3-triazole. 二元溶剂参与的多芳族1,2,3-三唑晶体。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011915

Jonathan Filley

{"title":"Binary solvent participation in crystals of a multi-aromatic 1,2,3-triazole.","authors":"Jonathan Filley","doi":"10.1107/S2056989024011915","DOIUrl":"https://doi.org/10.1107/S2056989024011915","url":null,"abstract":"The X-ray crystal structure of a multi-aromatic substituted 1,2,3-triazole is presented, which shows an extensive three-dimensional hydrogen-bonding network involving two water mol-ecules and two aceto-nitrile mol-ecules. The structure of 4-{[(4-{[1-({[(3,4-di-meth-oxy-phen-yl)meth-yl](3-acetamido-phen-yl)carbamo-yl}meth-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}-3-meth-oxy-phen-yl)meth-yl]amino}-benzoic acid-aceto-nitrile-water (1/2/2), C37H38N6O8·2C2H3N·2H2O, features amine-linked aromatic groups that have a variety functionality including a carb-oxy-lic acid, an acetamido group, and meth-oxy ethers. All X-H groups, and seven out of ten heteroatoms with available lone-pair electrons, participate in hydrogen bonding, with the aid of dimer-bridging water mol-ecules and aceto-nitrile mol-ecules whose methyl groups form close contacts with oxygen atoms. The triazole itself is a dimer made using click chemistry from readily available and inexpensive starting materials and is a precursor to larger oligomers, as well as to compounds with a wide array of readily manipulated functionality.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 1","pages":"38-41"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701773/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure and Hirshfeld surface analysis of 1,3,3,4,4,5,5-hepta-fluoro-2-(3-[(2,3,3,4,4,5,5-hepta-fluoro-cyclo-penten-1-yl)-oxy]-2-{[(2,3,3,4,4,5,5-hepta-fluoro-cyclo-penten-1-yl)-oxy]meth-yl}-2-methyl-prop-oxy)cyclo-pentene. 1,3,3,4,4,5,5-庚-氟-2-（3-[（2,3,3,4,4,5,5-庚-氟-戊-1-基）-氧]-2-{（2,3,3,4,4,5,5-庚-氟-戊-1-基）-氧]甲基}-2-甲基-丙氧）环戊烯的晶体结构和Hirshfeld表面分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011484

Andrew J Peloquin, Gary J Balaich, Abby R Jennings

引用次数: 0

Crystal structure and Hirshfeld surface analysis of the layered hybrid metal halide poly[bis-(2-iodoethyl-ammonium) [di-μ-iodido-di-iodido-germanate(II)]]. 层状杂化金属卤化物聚[双-（2-碘乙基铵）[di-μ-碘-二碘-锗酸盐（II）]]的晶体结构和Hirshfeld表面分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011800

Olesia I Kucheriv, Mircea-Odin Apostu, Olena Prysiazhna, Vadim A Potaskalov, Sergey O Malinkin

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Crystal structure of p-xylene@silicalite-1. p-xylene@silicalite-1晶体结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011642

In-Chul Hwang

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Syntheses, structures and anti-cancer activities of Cu^II and Zn^II complexes containing 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-a]pyridine]. 含有1,1′-[（3-氟-苯基）甲基]双-[3-（3-氟-苯基）咪唑[1,5-a]吡啶]的CuII和ZnII配合物的合成、结构和抗癌活性

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI: 10.1107/S2056989024011617

Hai Le Thi Hong, Hau Nguyen Van, Duong Hoang Tuan, Hung Tran Quang, Tuan Dang Thanh, Luc Van Meervelt

{"title":"Syntheses, structures and anti-cancer activities of CuII and ZnII complexes containing 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-a]pyridine].","authors":"Hai Le Thi Hong, Hau Nguyen Van, Duong Hoang Tuan, Hung Tran Quang, Tuan Dang Thanh, Luc Van Meervelt","doi":"10.1107/S2056989024011617","DOIUrl":"https://doi.org/10.1107/S2056989024011617","url":null,"abstract":"Two novel complexes, [Cu(T4)Cl2] and [Zn(T4)Cl2], were synthesized from 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-a]pyridine] (T4), and copper(II) and zinc(II) chloride, respectively. The structures of these complexes were confirmed using ESI-MS, IR and 1H NMR spectra. The results reveal mononuclear structures in which the central metal atoms are coordinated by two N atoms from the imidazole rings and two Cl ligands. The structure of the CuT4 complex [systematic name: di-chlorido-{1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-a]pyridine]-κ2 N,N'}copper(II), [CuCl2(C33H21F3N4)], was confirmed by single-crystal X-ray diffraction. The CuII atom adopts a distorted tetra-hedral coordination environment with an N2Cl2 coordination set. The predominant features of the crystal packing are C-H⋯F, C-H⋯π and C-F⋯π inter-actions. Biological evaluations demonstrated that both complexes exhibit enhanced anti-cancer activity compared to the free ligand, with IC50 values ranging between 18.93 and 67.06 µM. Notably, the CuII complex displays excellent inhibitory activity against the MCF7 breast cancer cell line (IC50 = 27.99 µM), approximately twice as effective as cisplatin. Conversely, the ZnT4 complex shows greater efficacy against Hep-G2 and A549 lung cancer cell lines, with IC50 values between 18.93 and 24.83 µM. The results suggest that CuII and ZnII complexes of T4 show potential as cancer treatment agents.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 Pt 1","pages":"47-52"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701767/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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