Acta Crystallographica Section E: Crystallographic Communications最新文献_第6页

Synthesis and crystal structure of 5,10-bis(phenylsulfonyl)tetrahydrodibenzopentalene

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-02-01 DOI: 10.1107/S205698902500060X

Toshiki Sakami , Hikaru Watanabe , Takuma Sato , Yasuhiro Okuda , Kan Wakamatsu , Haruo Akashi , Akihiro Orita

{"title":"Synthesis and crystal structure of 5,10-bis(phenylsulfonyl)tetrahydrodibenzopentalene","authors":"Toshiki Sakami , Hikaru Watanabe , Takuma Sato , Yasuhiro Okuda , Kan Wakamatsu , Haruo Akashi , Akihiro Orita","doi":"10.1107/S205698902500060X","DOIUrl":"10.1107/S205698902500060X","url":null,"abstract":"<div><div>The structure of a curved 6–5–5–6 fused-ring system, with two benzene rings attached at both termini and a pair of phenylsulfonyl groups bonded to the two five-membered rings, is described.</div></div><div><div>5,10-Bis(phenylsulfonyl)tetrahydrodibenzopentalene, C<sub>28</sub>H<sub>22</sub>O<sub>4</sub>S<sub>2</sub>, <strong>1</strong>, was successfully synthesized <em>via</em> the photocatalyst-promoted hydrogenative transannulation of disulfonylcyclooctatetraene, <strong>2</strong>, using perylene as the photocatalyst in the presence of (<em>i</em>-Pr)<sub>2</sub>NEt under UV-light irradiation (398 nm, 30 W). In this reaction, the cyclooctatetraene moiety of <strong>2</strong> underwent hydrogenative transannulation, yielding <strong>1</strong>. Single-crystal X-ray analysis revealed that both enantiomers of <strong>1</strong> are arranged alternately along the <em>a</em> axis of the unit cell. The structure features a wide V-shaped motif consisting of 6–5–5–6 fused rings, with a dihedral angle of approximately 97.2° between the planes of the terminal phenylene rings. Additionally, a pair of phenylsulfonyl groups were observed at the <em>exo</em> positions relative to the V-shaped array.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 172-176"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799786/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381546","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 and Hirshfeld surface analysis of the chalcone derivative (2E)-3-[4-(diphenylamino)phenyl]-1-[4-(prop-1-yn-2-yloxy)phenyl]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

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Synthesis, crystal structure and thermal properties of poly[di-μ-bromido-(μ-2,5-dimethylpyrazine)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-dimethylpyrazine)cadmium(II)]","authors":"Christian Näther","doi":"10.1107/S2056989024011824","DOIUrl":"10.1107/S2056989024011824","url":null,"abstract":"<div><div>In the title compound, the cadmium cations are octahedrally coordinated by four bromide anions and two 2–5-dimethylpyrazine ligands and linked into chains <em>via</em> pairs of μ-1,1-bridging Br<sup>−</sup> anions that are further connected into layers by the bridging 2,5-dimethylpyrazine coligands.</div></div><div><div>The title compound, [CdBr<sub>2</sub>(C<sub>6</sub>H<sub>8</sub>N<sub>2</sub>)]<sub><em>n</em></sub>, was prepared by the reaction of cadmium bromide with 2,5-dimethylpyrazine in water. Its asymmetric unit consists of one Cd cation and one 2,5-dimethylpyrazine 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-dimethylpyrazine ligands within slightly distorted <em>trans</em>-CdBr<sub>4</sub>N<sub>2</sub> octahedra. The cations are linked into [100] chains <em>via</em> pairs of bridging bromide anions that are further connected into (001) layers by the bridging 2,5-dimethylpyrazine 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-dimethylpyrazine ligands are removed in two separate steps leading to the formation of a compound with the composition (CdBr<sub>2</sub>)<sub>2</sub>(2,5-dimethylpyrazine) that decomposes into CdBr<sub>2</sub> upon further heating. PXRD measurements of the residue obtained after the first mass loss show that a new crystalline phase has been formed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"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

Crystal structure of di-μ-acetato-κ4O:O′-bis{(acetato-κ2O,O′)tetraaqua[1-(pyridin-2-ylmethylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN1]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-κ4O:O′-bis{(acetato-κ2O,O′)tetraaqua[1-(pyridin-2-ylmethylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN1]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":"10.1107/S2056989024012349","url":null,"abstract":"<div><div>In the title Schiff base binuclear lanthanum(III) complex, the two metal ions have the same environment and the La<sup>III</sup> ion is coordinated by three soft nitrogen atoms from the Schiff base ligand, four hard oxygen atoms from carboxylate co-ligands and two water oxygen atoms. Each La<sup>III</sup> ion is nine coordinate and its environment is best described as a tricapped trigonal–prismatic geometry.</div></div><div><div>In the binuclear title complex, [La<sub>2</sub>(C<sub>2</sub>H<sub>3</sub>O<sub>2</sub>)<sub>4</sub>(C<sub>11</sub>H<sub>10</sub>N<sub>4</sub>)(H<sub>2</sub>O)<sub>4</sub>](NO<sub>3</sub>)<sub>2</sub>·0.5H<sub>2</sub>O, the two lanthanum ions are nine coordinate in a distorted trigonal–prismatic geometry. Each La<sup>III</sup> ion is bonded to three N atoms of the Schiff base, 1-(pyridin-2-yl)-2-(pyridin-2-ylmethylene)hydrazine and is coordinated by one acetate group, which acts in <em>η</em><sup>2</sup>-bidentate mode and two acetate groups that act in <em>μ</em><sub>2</sub>-mode between the two La<sup>III</sup> ions. Two <em>η</em><sup>1</sup>-water molecules complete the coordination sphere. All bond lengths in the coordination environment of the La<sup>III</sup> ion are slightly larger than those observed in the isostructural Nd<sup>III</sup> and Sm<sup>III</sup> complexes. The La<sup>III</sup>⋯La<sup>III</sup> distance is 4.6696 (6) Å. In the crystal, extensive O—H⋯O hydrogen-bonding interactions involving the coordinated water molecules and the non-coordinating nitrate anions, as well as the oxygen atoms of the acetate groups, generate an overall three-dimensional supramolecular network.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"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, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]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 tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II)","authors":"Ekaterina Kinshakova , Batirbay Torambetov , Simranjeet Kaur , Jamshid Ashurov , Shakhnoza Kadirova","doi":"10.1107/S2056989024011939","DOIUrl":"10.1107/S2056989024011939","url":null,"abstract":"<div><div>The molecular and crystal structure of the tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato}cobalt(II) complex were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate the various intermolecular interactions.</div></div><div><div>A novel coordination compound, [Co(<em>L</em>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>], was synthesized from aqueous solutions of Co(NO<sub>3</sub>)<sub>2</sub> and the ligand 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (H<em>L</em>, C<sub>5</sub>H<sub>6</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>). In the monoclinic crystals (space group <em>P</em>2<sub>1</sub>/<em>c</em>), the cobalt(II) ion is located about a centre of symmetry and is octahedrally coordinated by two <em>L<sup>−</sup></em> anions in a monodentate fashion through carboxyl O atoms and by four water molecules. A relatively strong hydrogen bond between one of the water molecules and the non-coordinating carboxylate O atom consolidates the conformation. In the crystal, intermolecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the intermolecular interactions 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.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"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

Crystal structure and Hirshfeld surface analysis of 1,3,3,4,4,5,5-heptafluoro-2-(3-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]-2-{[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]methyl}-2-methylpropoxy)cyclopentene 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

{"title":"Crystal structure and Hirshfeld surface analysis of 1,3,3,4,4,5,5-heptafluoro-2-(3-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]-2-{[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]methyl}-2-methylpropoxy)cyclopentene","authors":"Andrew J. Peloquin , Gary J. Balaich , Abby R. Jennings","doi":"10.1107/S2056989024011484","DOIUrl":"10.1107/S2056989024011484","url":null,"abstract":"<div><div>In the title compound, a central <em>sp</em><sup>3</sup>-hybridized carbon atom is decorated with three heptafluoro-2-methyloxy(cyclopent-1-ene) arms and a methyl group. The primary packing is determined by C—F⋯F—C interactions, forming [001] chains, which are consolidated <em>via</em> weaker C—F⋯F—C and C—H⋯F—C contacts.</div></div><div><div>In the title compound, C<sub>20</sub>H<sub>9</sub>F<sub>21</sub>O<sub>3</sub>, a central <em>sp</em><sup>3</sup>-hybridized carbon atom is decorated with three heptafluoro-2-methyloxy(cyclopent-1-ene) arms and a methyl group. The primary packing is determined by C—F⋯F—C interactions, forming [001] chains, which are consolidated <em>via</em> weaker C—F⋯F—C and C—H⋯F—C contacts. A Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing: this revealed that the largest contribution to the surface contacts arises from F⋯F interactions (53.5%), followed by F⋯H/H⋯F (34.5%) and F⋯C/C⋯F (7.1%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 11-14"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701774/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942471","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 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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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":"10.1107/S2056989024011915","url":null,"abstract":"<div><div>Crystals of a multi-aromatic substituted 1,2,3-triazole have an extensive hydrogen-bonding network with two water and two acetonitrile molecules participating in the structure. The compound is a dimer serving as a starting material for higher oligomers and molecules featuring extensive functionality.</div></div><div><div>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 molecules and two acetonitrile molecules. The structure of 4-{[(4-{[1-({[(3,4-dimethoxyphenyl)methyl](3-acetamidophenyl)carbamoyl}methyl)-1<em>H</em>-1,2,3-triazol-4-yl]methoxy}-3-methoxyphenyl)methyl]amino}benzoic acid–acetonitrile–water (1/2/2), C<sub>37</sub>H<sub>38</sub>N<sub>6</sub>O<sub>8</sub>·2C<sub>2</sub>H<sub>3</sub>N·2H<sub>2</sub>O, features amine-linked aromatic groups that have a variety functionality including a carboxylic acid, an acetamido group, and methoxy ethers. All <em>X</em>—H groups, and seven out of ten heteroatoms with available lone-pair electrons, participate in hydrogen bonding, with the aid of dimer-bridging water molecules and acetonitrile molecules 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.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"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 the layered hybrid metal halide poly[bis(2-iodoethylammonium) [di-μ-iodido-diiodidogermanate(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

{"title":"Crystal structure and Hirshfeld surface analysis of the layered hybrid metal halide poly[bis(2-iodoethylammonium) [di-μ-iodido-diiodidogermanate(II)]]","authors":"Olesia I. Kucheriv , Mircea-Odin Apostu , Olena Prysiazhna , Vadim A. Potaskalov , Sergey O. Malinkin","doi":"10.1107/S2056989024011800","DOIUrl":"10.1107/S2056989024011800","url":null,"abstract":"<div><div>The crystal structure of the title compound contains infinite inorganic two-dimensional layers formed by [GeI<sub>6</sub>]<sup>4−</sup> octahedra. These layers are interleaved with the organic 2-iodoethylammonium cations.</div></div><div><div>The title compound is a germanium-based hybrid metal halide that represents a less-toxic alternative to more popular lead-based analogues in optoelectronic applications. {(2-IC<sub>2</sub>H<sub>4</sub>NH<sub>3</sub>)<sub>2</sub>[GeI<sub>4</sub>]}<sub><em>n</em></sub> is composed of infinite inorganic layers that are formed by [GeI<sub>6</sub>]<sup>4−</sup> octahedra connected in a corner-sharing manner with four equatorial I atoms. The organic (2-IC<sub>2</sub>H<sub>4</sub>NH<sub>3</sub>)<sup>+</sup> cations interleave the inorganic layers. There are two types of 2-iodoethylammonium cations, with synclinal and antiperiplanar conformations. The organic cations interact with the inorganic layers through hydrogen bonds and I⋯I contacts. The crystal under investigation was twinned by a 180° rotation around [100].</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 34-38"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701769/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942498","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