Acta Crystallographica Section E: Crystallographic Communications最新文献_第2页

Synthesis and crystal structure analysis of substituted bicyclo[3.3.1]nonanones 取代双环-[3.3.1]诺-诺酮的合成及晶体结构分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003299

Julien A. König , Bernd Morgenstern , Johann Jauch

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Crystal structure, Hirshfeld surface analysis and DFT studies of 4-amino-N′-[(1E)-1-(3-hydroxyphenyl)ethylidene]benzohydrazide 4-氨基- n '-[(1E)-1-（3-羟基苯基）乙基]苯并肼的晶体结构、Hirshfeld表面分析和DFT研究。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S205698902500297X

Subramani Uma Maheswari , Srinivasan Senthilkumar , Sivashanmugam Selvanayagam

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Synthesis, crystal structure and Hirshfeld surface analysis of 5,5-diphenyl-3-(prop-2-yn-1-yl)imidazolidine-2,4-dione 5,5-二苯基-3-（丙-2-炔-1-基）咪唑烷-2,4-二酮的合成、晶体结构和Hirshfeld表面分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003391

Abderrazzak El Moutaouakil Ala Allah , Chiara Massera , Walid Guerrab , Abdulsalam Alsubari , Joel T. Mague , Youssef Ramli

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 5,5-diphenyl-3-(prop-2-yn-1-yl)imidazolidine-2,4-dione","authors":"Abderrazzak El Moutaouakil Ala Allah , Chiara Massera , Walid Guerrab , Abdulsalam Alsubari , Joel T. Mague , Youssef Ramli","doi":"10.1107/S2056989025003391","DOIUrl":"10.1107/S2056989025003391","url":null,"abstract":"<div><div>The molecular structure and crystal packing of 5,5-diphenyl-3-(2-propyn-1-yl)imidazolidine-2,4-dione were studied using single-crystal X-ray diffraction and Hirshfeld surface analysis..</div></div><div><div>The new phenytoin analogue 5,5-diphenyl-3-(2-propyn-1-yl)imidazolidine-2,4-dione, C18H14N2O2 (3), was obtained through an alkylation reaction with propargyl bromide via the phase-transfer catalysis method, and its structure was determined via single-crystal X-ray diffraction analysis. The asymmetric unit of 3 consists of two independent molecules differing mainly in the orientation of the propynyl group. Each molecule forms an inversion dimer through pairs of N2—H2⋯O2 hydrogen bonds. The crystal structure is further consolidated by C—H⋯O and C—H⋯π interactions. The contributions of the different interactions towards the crystal packing were further analysed using Hirshfeld surface and fingerprint plots, showing that the largest contribution comes from the H⋯H contacts (45%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 5","pages":"Pages 412-416"},"PeriodicalIF":0.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143960206","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}

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Crystal structure of poly[[aqua(μ2-pyrazine-κ2N:N′)(μ2-2,3,5,6-tetrachlorobenzene-1,4-dicarboxylato-κ2O1:O4)copper(II)] hemihydrate] 聚[[水-(μ2-吡嗪-κ2 N:N')（μ2-2,3,5,6-四氯苯-1,4-二car-boxyl- -κ2 O:O 4）铜（II）]半水合物]的晶体结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003457

Hitoshi Kumagai , Satoshi Kawata , Nobuhiro Ogihara

{"title":"Crystal structure of poly[[aqua(μ2-pyrazine-κ2N:N′)(μ2-2,3,5,6-tetrachlorobenzene-1,4-dicarboxylato-κ2O1:O4)copper(II)] hemihydrate]","authors":"Hitoshi Kumagai , Satoshi Kawata , Nobuhiro Ogihara","doi":"10.1107/S2056989025003457","DOIUrl":"10.1107/S2056989025003457","url":null,"abstract":"<div><div>The CuII ions in this compound form a square-pyramidal coordination environment and are bridged by the Cl4bdc2− and pyz ligands to form a two-dimensional (2D) layer. The 2D layers are alternately stacked by hydrogen-bonding and C—Cl⋯π interactions to form a three-dimensional network.</div></div><div><div>The asymmetric unit of the title compound, {[Cu2(C8Cl4O4)2(C4H4N2)2(H2O)2]·H2O}n or {[Cu2(Cl4bdc)2(pyz)2(H2O)2]·H2O}n comprises of a CuII ion, one tetrachlorobenzenedicarboxylate ion (Cl4bdc2−), one pyrazine ligand (pyz), and one and a half water molecules. The CuII ion exhibits a five-coordinated square-pyramidal geometry with a CuN2O3 coordination environment comprising two oxygen atoms of the Cl4bdc2− ligands, one oxygen atom of a water molecule, and two nitrogen atoms of the pyz ligands. The carboxylate group is almost perpendicular to the benzene ring and shows monodentate coordination to the CuII ion. The CuII ions of these units are bridged by both the Cl4bdc2− and pyz ligands to form two-dimensional (2D) layers, which are linked by alternating hydrogen-bonding and C—Cl⋯π interactions to yield a three-dimensional network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 5","pages":"Pages 429-432"},"PeriodicalIF":0.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143957914","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}

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Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine 酮咯酸三聚氰胺的晶体结构及赫氏表面分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003226

Anna M. Shaposhnyk , Vitalii V. Rudiuk , Vyacheslav N. Baumer

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Rapid and facile one-step microwave synthesis of macrobicyclic cryptands 快速简便的一步微波合成大双环密码。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003044

Ulrich Baisch , Marie Christine Scicluna , Liana Vella-Zarb

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Crystal structure of a bis-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione compound 双-4-杂氮-四环[5.3.02,6.08,10]十二-11-烯-3,5-二酮化合物的晶体结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003500

Christina Yu Jiang , Richard J. Staples , Shannon M. Biros

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Synthesis, crystal structure and thermal properties of diaquabis(4-methylpyridine-κN)bis(thiocyanato-κN)cobalt(II) 双水-双-（4-甲基吡啶-κ n）双-（硫氰基-κ n）钴（II）的合成、晶体结构和热性能

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003469

Christian Näther , Jan Boeckmann

{"title":"Synthesis, crystal structure and thermal properties of diaquabis(4-methylpyridine-κN)bis(thiocyanato-κN)cobalt(II)","authors":"Christian Näther , Jan Boeckmann","doi":"10.1107/S2056989025003469","DOIUrl":"10.1107/S2056989025003469","url":null,"abstract":"<div><div>In the title compound, the CoII cations are octahedrally coordinated by two N-bonded thiocyanate anions, two 4-methylpyridine ligands and two water molecules into discrete complexes that are linked by O—H⋯S hydrogen bonds into layers. Upon heating, the title compound loses the water molecules and transforms into Co(NCS)2(C6H7N)2, which is already reported in the literature</div></div><div><div>The reaction of Co(NCS)2 and 4-methylpyridine (C6H7N) in water leads to the formation of light-blue single crystals of the title compound, [Co(NCS)2(C6H7N)2(H2O)2]. The asymmetric unit consists of one CoII cation (site symmetry 1) as well as one thiocyanate anion, one 4-methylpyridine coligand and one water molecule in general positions to generate trans-CoN4O2 octahedra. In the crystal, the complexes are linked by O—H⋯S hydrogen bonds into a layered network. Powder X-ray diffraction (PXRD) shows that a pure sample has been obtained. Upon heating, the title compound loses its water molecules and transforms into Co(NCS)2(C6H7N)2, which is already reported in the literature.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 5","pages":"Pages 420-424"},"PeriodicalIF":0.5,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143963195","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}

引用次数: 0

Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[4-(2-methylpropyl)phenyl]-N′-[(1Z)-1-(thiophen-2-yl)ethylidene]propanehydrazide 2-[4-（2-甲基-丙基）苯基]- n '-[(1Z)-1-（硫代-苯基）乙基]丙烷酰肼的晶体结构、Hirshfeld表面分析和DFT研究。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-05-01 DOI: 10.1107/S2056989025003329

Sarayu Jayadevan , K. V. Sujith , A. R. Biju

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Synthesis, crystal structure, and in silico molecular docking studies of 4-hydroxy-3,5-dimethoxybenzaldehyde (6-chloropyridazin-3-yl)hydrazone monohydrate 4-羟基-3,5-二甲基-氧苯甲醛（6-氯吡啶嗪-3-基）一水合腙的合成、晶体结构及硅内分子对接研究

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-04-01 DOI: 10.1107/S205698902500252X

Muhammed Rafi Ummer , M. NizamMohideen , Mohammed Nazrudeen Noorulla , Abubacker Sidhik Moolan Khaja

{"title":"Synthesis, crystal structure, and in silico molecular docking studies of 4-hydroxy-3,5-dimethoxybenzaldehyde (6-chloropyridazin-3-yl)hydrazone monohydrate","authors":"Muhammed Rafi Ummer , M. NizamMohideen , Mohammed Nazrudeen Noorulla , Abubacker Sidhik Moolan Khaja","doi":"10.1107/S205698902500252X","DOIUrl":"10.1107/S205698902500252X","url":null,"abstract":"<div><div>The synthesis, molecular X-ray structure and in silico EGFR and HER2 molecular docking studies are reported for 4-hydroxy-3,5-dimethoxybenzaldehyde (6-chloropyridazin-3-yl)hydrazone hydrate, which constitutes a new pyridazine-based compound incorporating a syringaldehyde moiety by condensation of the hydrazine linker with the aldehyde function.</div></div><div><div>In the title compound, C13H13ClN4O3·H2O, the organic molecule has an E configuration with regard to the C=N bond of the hydrazone bridge. The phenyl and pyridazine rings subtend a dihedral angle of 2.1 (1)° between their mean planes, while the hydrazone moiety makes dihedral angles of 1.6 (2) and 3.0 (2)°, respectively, with these aromatic rings. This renders the entire molecule comparably flat. A C—H⋯N hydrogen bond generates an inversion dimer with a large R22(14) ring motif. Within this ring, a further C—H⋯N hydrogen bond establishes a smaller R22(8) ring. The molecules of a dimer are thereby firmly linked by four hydrogen bonds. A bifurcated O—H⋯(O,O) hydrogen bond is formed between a water hydrogen atom and the hydroxyl and methoxy oxygen atoms of an adjacent molecule, leading to the formation of an R21(5) membered ring. C—H⋯π and face-to-face π–π stacking interactions are also present in the two-dimensional framework, which may be of relevance for the packing. In a complementary analysis, the compound was docked in silico to EGFR and HER2 receptors and the results imply that the compound targets EGFR preferentially over HER2.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 336-340"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768151","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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