Acta Crystallographica Section E: Crystallographic Communications最新文献_第4页

Synthesis and crystal structure of [Sr(urea)(NO3)2]n

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-02-01 DOI: 10.1107/S2056989024012386

Aysanem Bektursinova , Zulfiya Djumanazarova , Zamira Uzakbergenova , Jamshid Ashurov , Akram A Khan , Shakhnoza Kadirova , Batirbay Torambetov

{"title":"Synthesis and crystal structure of [Sr(urea)(NO3)2]n","authors":"Aysanem Bektursinova , Zulfiya Djumanazarova , Zamira Uzakbergenova , Jamshid Ashurov , Akram A Khan , Shakhnoza Kadirova , Batirbay Torambetov","doi":"10.1107/S2056989024012386","DOIUrl":"10.1107/S2056989024012386","url":null,"abstract":"<div><div>The molecular and crystal structure of the [Sr(urea)(NO<sub>3</sub>)<sub>2</sub>]<sub><em>n</em></sub> complex was studied to investigate the various intermolecular interactions.</div></div><div><div>The crystal structure of poly[di-μ<sub>2</sub>-nitrato-μ<sub>2</sub>-urea-strontium(II)], [Sr(NO<sub>3</sub>)<sub>2</sub>(CH<sub>4</sub>N<sub>2</sub>O)]<sub><em>n</em></sub>, was determined using single-crystal X-ray diffraction. Crystallizing in the orthorhombic space group <em>Aba</em>2, the asymmetric unit consists of an Sr<sup>II</sup> cation, two nitrate anions, and two half urea molecules. The Sr<sup>II</sup> cation adopts a distorted decahedral geometry coordinated by ten oxygen atoms, with Sr—O bond lengths ranging from 2.573 (3) to 2.847 (5) Å. The nitrate anions act as bidentate ligands, displaying both terminal and bridging coordination modes. The structure features a robust coordination network supported by hydrogen bonding. These results provide insight into the coordination behaviour of Sr<sup>II</sup> with nitrate and urea ligands, contributing to the understanding of supramolecular architectures in metal–organic frameworks (MOFs).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 96-98"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799799/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381508","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 and Hirshfeld surface analysis of 5-oxo-N-phenyl-3-(thiophen-2-yl)-2,3,4,5-tetrahydro-[1,1′-biphenyl]-4-carboxamide

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-02-01 DOI: 10.1107/S205698902500057X

Khatira N. Aliyeva , Tuncer Hökelek , Victor N. Khrustalev , Rovnag M. Rzayev , Ajaya Bhattarai , Abel M. Maharramov , Namig G. Shikhaliyev

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 5-oxo-N-phenyl-3-(thiophen-2-yl)-2,3,4,5-tetrahydro-[1,1′-biphenyl]-4-carboxamide","authors":"Khatira N. Aliyeva , Tuncer Hökelek , Victor N. Khrustalev , Rovnag M. Rzayev , Ajaya Bhattarai , Abel M. Maharramov , Namig G. Shikhaliyev","doi":"10.1107/S205698902500057X","DOIUrl":"10.1107/S205698902500057X","url":null,"abstract":"<div><div>The asymmetric unit of the title biphenyl-4-carboxamide contains two molecules. In the crystal, intermolecular N—H⋯O hydrogen bonds link the molecules into chains propagating parallel to the <em>c</em>-axis direction.</div></div><div><div>The asymmetric unit of the title compound, C<sub>23</sub>H<sub>19</sub>NO<sub>2</sub>S, contains two molecules that differ in the conformation of the two carboxamide moieties. In the crystal, intermolecular N—H⋯O hydrogen bonds link the molecules into chains propagating parallel to the <em>c</em>-axis direction. Between the molecules, weak C—H⋯π(ring) interactions are present, whereas π–π interactions are not observed. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.6%), H⋯C/C⋯H (33.4%) and H⋯O/O⋯H (11.6%) interactions. Orientational disorder is observed for both thiophene rings.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 177-182"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799798/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381554","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

(2,9-Dimethyl-1,10-phenanthroline)bis[2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate and (2,9-dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate–diethyl ether–acetonitrile (1/0.61/0.78)

IF 0.5

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-02-01 DOI: 10.1107/S2056989024012039

Trevor J. Gienau , Malachi Clay , William W. Brennessel , Carly R. Reed

{"title":"(2,9-Dimethyl-1,10-phenanthroline)bis[2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate and (2,9-dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate–diethyl ether–acetonitrile (1/0.61/0.78)","authors":"Trevor J. Gienau , Malachi Clay , William W. Brennessel , Carly R. Reed","doi":"10.1107/S2056989024012039","DOIUrl":"10.1107/S2056989024012039","url":null,"abstract":"<div><div>The title compounds exhibit Ir—C and Ir—N bond lengths typical of cyclometallated iridium compounds with phenylpyridine ligands. Methylation of the phenanthroline ligand leads to longer Ir—N bond lengths compared to the unmethylated analog.</div></div><div><div>The title compounds, [Ir(C<sub>14</sub>H<sub>12</sub>N<sub>2</sub>)(C<sub>11</sub>H<sub>8</sub>N)<sub>2</sub>]PF<sub>6</sub> (<strong>1</strong>) and [Ir(C<sub>14</sub>H<sub>12</sub>N<sub>2</sub>)(C<sub>12</sub>H<sub>10</sub>N)<sub>2</sub>]PF<sub>6</sub>·0.61C<sub>2</sub>H<sub>10</sub>O·0.78CH<sub>3</sub>CN (<strong>2</strong>), crystallize in the space groups <em>Pbca</em> and <em>P</em>1, respectively, each structure containing one monocationic Ir complex and one PF<sub>6</sub><sup>−</sup> anion in the asymmetric unit. The anion and solvent in compound <strong>2</strong> are disordered. The Ir—N(phenanthroline) bond lengths of <em>ca</em>. 2.21 Å indicate a greater steric effect of the 2,9-dimethyl-1,10-phenanthroline ligand compared to 1,10-phenanthroline. Both structures show offset parallel intermolecular π–π interactions between the pyridine rings of the phenanthroline ligands, and that of <strong>1</strong> also exhibits similar interactions between the phenyl and pyridine rings of the phenylpyridine ligands.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 127-131"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799788/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381442","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 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}

引用次数: 0

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。

IF 0.5

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。

IF 0.5

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}

引用次数: 0

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

IF 0.5

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。

IF 0.5

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}

引用次数: 0