Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure and Hirshfeld surface analyses, inter­molecular inter­action energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-meth­oxy-2-oxoeth­yl)-4-(4-nitro­phen­yl)-4H-pyran-3-carboxyl­ate","authors":"Farid N. Naghiyev ,&nbsp;Tuncer Hökelek ,&nbsp;Victor N. Khrustalev ,&nbsp;Huseyn M. Mamedov ,&nbsp;Alebel N. Belay ,&nbsp;Jamshid Ashurov ,&nbsp;Ibrahim G. Mamedov","doi":"10.1107/S2056989025001276","DOIUrl":"10.1107/S2056989025001276","url":null,"abstract":"<div><div>The title compound contains pyran and phenyl rings, with the pyran ring in a flattened-boat conformation. In the crystal, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, forming <em>R</em>²₂(12) ring motifs, which are linked by N—H⋯O hydrogen bonds into a three-dimensional architecture. In addition to van der Waals inter­actions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.</div></div><div><div>The title compound, C₁₇H₁₅N₃O₇, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, forming <em>R</em>²₂(12) ring motifs. These dimers are linked through N—H⋯O hydrogen bonds into a three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (29.7%), H⋯H (28.7%), H⋯C/C⋯H (16.0%) and H⋯N/N⋯H (12.9%) inter­actions. In addition to van der Waals inter­actions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 296-302"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768079","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}

{"title":"Synthesis and crystal structure of dipotassium nickel polyphosphate","authors":"El Waleda Moustapha Thiam ,&nbsp;Kalidou Mamadou Ba ,&nbsp;Aichata Yaya Kane ,&nbsp;Ibrahima Elhadji Thiam ,&nbsp;Nicolas Claiser ,&nbsp;Mohamed Souhassou ,&nbsp;Aliou Hamady Barry ,&nbsp;Mohamed Gaye","doi":"10.1107/S2056989025002221","DOIUrl":"10.1107/S2056989025002221","url":null,"abstract":"<div><div>The structure consists of infinite zigzag polyphosphate chains, running along the <em>c</em>-axis direction, linked by Ni²⁺ ions and delimiting large tunnels in which the K⁺ ions are located. Ni²⁺ ions form slightly distorted NiO₆ octa­hedra and the coordination numbers of the independent potassium cations are 8 and 10.</div></div><div><div>Single crystals of K₂Ni(PO₃)₄ were obtained by solid-state reaction. The structure consists of infinite zigzag polyphosphate chains, running along the <em>c</em>-axis direction, linked by Ni²⁺ ions and delimiting large tunnels in which the K⁺ ions are located. Ni²⁺ ions form slightly distorted NiO₆ octa­hedra and the coordination numbers of the independent potassium cations are 8 and 10.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 324-327"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768147","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}

{"title":"Crystal structure of the possible sulindac impurity 2-(5-fluoro-2-methyl-1H-inden-3-yl)aceto­nitrile","authors":"Wu Yun-Deng ,&nbsp;Wan Hui ,&nbsp;Xia Yun ,&nbsp;Ni Jie ,&nbsp;Li Jian ,&nbsp;Zhang Hui ,&nbsp;Xu Xiang-Yang ,&nbsp;Xie Jun","doi":"10.1107/S2056989025002622","DOIUrl":"10.1107/S2056989025002622","url":null,"abstract":"<div><div>The asymmetric unit of the title compound consists of two mol­ecules with nearly identical conformations. The angles between the cyanide group and the corresponding indene ring plane are 64.09 (16) and 64.72 (14)°.</div></div><div><div>The title compound,C₁₂H₁₀FN, was identified as a possible critical degradation impurity of sulindac, a therapeutic COX-2 inhibitor for rheumatoid arthritis. Single-crystal X-ray analysis revealed two conformationally slightly different mol­ecules in the asymmetric unit (<em>Z</em>′ = 2), each containing an indene ring system. In the crystal structure, [100] chains formed through C—H⋯N inter­actions are connected into a tri-periodic supra­molecular structure by further C—H⋯F and C—H⋯π inter­actions through <em>P</em>2₁/<em>n</em> symmetry operations.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 341-344"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768077","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}

{"title":"Syntheses and crystal structures of three tri­phenyl­sulfonium halometallate salts of zinc, cadmium and mercury","authors":"Rylan Artis ,&nbsp;Elizabeth Heyward ,&nbsp;Naomi Reyes ,&nbsp;Kaitlyn Van Ostenbridge ,&nbsp;Will E. Lynch ,&nbsp;Clifford W. Padgett","doi":"10.1107/S2056989025002245","DOIUrl":"10.1107/S2056989025002245","url":null,"abstract":"<div><div>The crystal structures of three salts of the C₁₈H₁₅S⁺ tri­phenyl­sulfonium ion are reported, namely, bis­(tri­phenyl­sulfonium) tetra­chloro­zinc(II), bis­(tri­phenyl­sulfonium) tetra­chloro­cadmium(II) and bis­(tri­phenyl­sulfonium) tetra­chloro­mercury(II) methanol monosolvate.</div></div><div><div>Bis(tri­phenyl­sulfonium) tetra­chlorido­zinc(II), (C₁₈H₁₅S)₂[ZnCl₄] (<strong>I</strong>), bis­(tri­phenyl­sulfonium) tetra­chlorido­cadmium(II), (C₁₈H₁₅S)₂[CdCl₄] (<strong>II</strong>), and bis­(tri­phenyl­sulfonium) tetra­chlorido­mercury(II) methanol monosolvate, (C₁₈H₁₅S)₂[HgCl₄]·CH₃OH (<strong>III</strong>), each crystallize in the monoclinic space group <em>P</em>2₁/<em>n</em>. In all three structures, there are two crystallographically independent tri­phenyl­sulfonium (TPS) cations per asymmetric unit, each adopting a distorted trigonal–pyramidal geometry about the S atom (S—C bond lengths in the 1.77–1.80 Å range and C—S—C angles of 100–107°). The [<em>M</em>Cl₄]^2– anions (<em>M</em> = Zn²⁺, Cd²⁺, Hg²⁺) are tetra­hedral; their M—Cl bond lengths systematically increase from Zn²⁺ to Hg²⁺, consistent with the larger ionic radius of the heavier metal. Hirshfeld surface analyses show that H⋯H and H⋯C contacts dominate the TPS cation environments, whereas H⋯Cl and S⋯<em>M</em> inter­actions anchor each [<em>M</em>Cl₄]^2– anion to two surrounding TPS cations. Weak C—H⋯Cl hydrogen bonds, as well as inversion-centered π–π stacking, generate layers in (<strong>I</strong>) and (<strong>II</strong>) and dimeric [(TPS)₂–HgCl₄]₂ assemblies in (<strong>III</strong>).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 358-363"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768076","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}

{"title":"Crystal structure of 1-amino-3-(4-chloro­phen­yl)-2-cyano-3H-benzo[4,5]thia­zolo[3,2-a]pyridine-4-carboxamide","authors":"Nadia H. Metwally ,&nbsp;Galal H. Elgemeie ,&nbsp;El-shimaa S. M. Abd Al-latif ,&nbsp;Peter G. Jones","doi":"10.1107/S2056989025001562","DOIUrl":"10.1107/S2056989025001562","url":null,"abstract":"<div><div>The tricyclic ring system of the title compound departs from planarity in the region of the <em>sp</em>³ carbon atom. The three-dimensional packing involves four classical hydrogen bonds and one N⋯Cl halogen bond.</div></div><div><div>In the structure of the title compound, C₁₉H₁₃ClN₄OS, the four atoms of the pyridinic ring that are not fused with the thia­zole, including the <em>sp</em>³ C atom, lie significantly outside the benzo­thia­zole plane. A short intra­molecular S⋯O contact of 2.5992 (4) Å is observed. The amide NH₂ group is planar, whereas the amine NH₂ group is pyramidalized. The three-dimensional packing involves two inter­connected layer structures. The first, parallel to the <em>bc</em> plane, involves three classical hydrogen bonds N—H_amine⋯O (one of two), N—H_amine⋯Cl and one N—H_amide ⋯N_cyano; the second, parallel to the <em>ab</em> plane, involves two hydrogen bonds, N—H_amide⋯O and the second N—H_amine⋯O, together with the short and linear contact N_cyano⋯Cl—C, which may be regarded as a halogen bond.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 279-283"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768091","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}

{"title":"Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium bromide and its corresponding NHC complexes of rhodium and iridium","authors":"Timothy G. Lerch ,&nbsp;Daniel R. Albert ,&nbsp;Michael Gau ,&nbsp;Edward Rajaseelan","doi":"10.1107/S2056989025002671","DOIUrl":"10.1107/S2056989025002671","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The syntheses and crystal structures of a triazolium salt, 4-benzyl-1-ethyl-1,2,4-triazolium bromide, and the corresponding N-heterocyclic carbene complexes, (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)chlorido­[(1,2,5,6-η)-cyclo­octa-1,5-diene]rhodium(I), (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)iridium(I) tetra­fluorido­borate and (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­cyclo­hexyl­phosphane)iridium(I) tetra­fluorido­borate dicholoro­methane sesquisolvate, are presented. All structures exhibit non-classical hydrogen-bonding inter­actions with the most acidic hydrogen atoms in two of them playing critical roles in the orientations of structural units.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;The syntheses and crystal structures of a triazolium salt, 4-benzyl-1-ethyl-1,2,4-triazolium bromide, C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;14&lt;/sub&gt;N&lt;sub&gt;3&lt;/sub&gt;&lt;sup&gt;+&lt;/sup&gt;·Br&lt;sup&gt;−&lt;/sup&gt; (&lt;strong&gt;2&lt;/strong&gt;), and the corresponding N-heterocyclic carbene complexes, (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)chlorido­[(1,2,5,6-η)-cyclo­octa-1,5-diene]rhodium(I), [RhCl(C&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;12&lt;/sub&gt;)(C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;13&lt;/sub&gt;N&lt;sub&gt;3&lt;/sub&gt;)] (&lt;strong&gt;3&lt;/strong&gt;), (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)iridium(I) tetra­fluorido­borate, [Ir(C&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;12&lt;/sub&gt;)(C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;13&lt;/sub&gt;N&lt;sub&gt;3&lt;/sub&gt;)(C&lt;sub&gt;18&lt;/sub&gt;H&lt;sub&gt;15&lt;/sub&gt;P)]BF&lt;sub&gt;4&lt;/sub&gt; (&lt;strong&gt;5&lt;/strong&gt;), and (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­cyclo­hexyl­phosphane)iridium(I) tetra­fluorido­borate dicholoro­methane sesquisolvate, [Ir(C&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;12&lt;/sub&gt;)(C&lt;sub&gt;11&lt;/sub&gt;H&lt;sub&gt;13&lt;/sub&gt;N&lt;sub&gt;3&lt;/sub&gt;)(C&lt;sub&gt;18&lt;/sub&gt;H&lt;sub&gt;33&lt;/sub&gt;P)]BF&lt;sub&gt;4&lt;/sub&gt;·1.5CH&lt;sub&gt;2&lt;/sub&gt;Cl&lt;sub&gt;2&lt;/sub&gt; (&lt;strong&gt;6&lt;/strong&gt;), are presented. Complexes &lt;strong&gt;2&lt;/strong&gt; and &lt;strong&gt;6&lt;/strong&gt; crystallize in the monoclinic space group &lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;c&lt;/em&gt;, complex &lt;strong&gt;3&lt;/strong&gt; in the triclinic space group &lt;em&gt;P&lt;/em&gt;1 and complex &lt;strong&gt;5&lt;/strong&gt; in the triclinic space group &lt;em&gt;P&lt;/em&gt;1 with two mol­ecules in the asymmetric unit. The three metal complexes &lt;strong&gt;3&lt;/strong&gt;, &lt;strong&gt;5&lt;/strong&gt;, and &lt;strong&gt;6&lt;/strong&gt; have a distorted square-planar geometry around the metal ions. The N1—C1—N3 bond angle in the triazolium salt &lt;strong&gt;2&lt;/strong&gt; is 107.1 (2)° and is observed in the range of 102.2 (3) to 103.8 (5)° in the NHC ligands in complexes &lt;strong&gt;3&lt;/strong&gt;, &lt;strong&gt;5&lt;/strong&gt;, and &lt;strong&gt;6&lt;/strong&gt;. The two substituent ‘wing tips’ in the NHC ligand (N-ethyl and N-benz­yl) are oriented in an &lt;em&gt;anti&lt;/em&gt;-arrangement in compounds &lt;strong&gt;2&lt;/strong&gt; and &lt;strong&gt;3&lt;/strong&gt;, a &lt;em&gt;syn&lt;/em&gt;-arrangement in compound &lt;strong&gt;6&lt;/strong&gt;, and both &lt;em&gt;syn&lt;/em&gt; and &lt;em&gt;anti&lt;/em&gt;-arrangements in the two independent ion pairs in compound &lt;strong&gt;5&lt;/strong&gt;. All structures exhibit non-classical hydrogen-bonding inter­actions w","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 350-357"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768078","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}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of a propyl 4-{[1-(2-methyl-4-nitro­phen­yl)-1H-1,2,3-triazol-4-yl]meth­oxy}benzoate copper(II) chloride complex","authors":"Muminjon Hakimov ,&nbsp;Ilkhomjon Ortikov ,&nbsp;Tulkinjon Sattarov ,&nbsp;Bakhodir Tashkhodjaev ,&nbsp;Akmaljon Tojiboev","doi":"10.1107/S2056989025001732","DOIUrl":"10.1107/S2056989025001732","url":null,"abstract":"<div><div>The title coordination compound was synthesized upon complexation of propyl 4-{[1-(2-methyl-4-nitro­phen­yl)-1<em>H</em>-1,2,3-triazol-4-yl]meth­oxy}benzoate and copper(II) chloride at 323 K. It crystallizes as a centrosymmetric dimer, with one copper atom, two chlorine atoms and two propyl 4-{[1-(2-methyl-4-nitro­phen­yl)-1<em>H</em>-1,2,3-triazol-4-yl]meth­oxy}benzoate ligands in the asymmetric unit.</div></div><div><div>The core of the title complex, di­chlorido­bis­(propyl 4-{[1-(2-methyl-4-nitro­phen­yl)-1<em>H</em>-1,2,3-triazol-4-yl]meth­oxy}benzoate)copper(II), [CuCl₂(C₂₀H₂₀N₄O₅)₂], which belongs to the copper(II) complex family, consists of two C₂₀H₂₀N₄O₅ ligands and two chloride ligands arranged around the metal, forming a <em>trans</em>-di­chlorido square-planar complex. In the crystal, the mol­ecules are linked by C—H⋯Cl and C—H⋯O hydrogen bonds as well as by aromatic π–π stacking inter­actions into a three-dimensional network. To further analyse the inter­molecular inter­actions, a Hirshfeld surface analysis was performed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 271-274"},"PeriodicalIF":0.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768080","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}

{"title":"CuBr2 complexes with 3,5-disubstituted pyridine ligands","authors":"Christopher P. Landee ,&nbsp;Diane A. Dickie ,&nbsp;Mark M. Turnbull","doi":"10.1107/S2056989025001343","DOIUrl":"10.1107/S2056989025001343","url":null,"abstract":"<div><div>Compounds <strong>1</strong> and <strong>2</strong> are similar coordination polymers of bibromide bridged chains of Cu^II ions with 3,5-disubstituted pyridine mol­ecules in the axial sites. The chains lie parallel to the <em>a</em> axis and are linked into a tri-periodic network <em>via</em> non-classical hydrogen bonds.</div></div><div><div>Reaction of copper(II) bromide with 3,5-di­chloro­pyridine (3,5-Cl₂py) or 3,5-di­methyl­pyridine (3,5-Me₂py) led to the isolation of the coordination polymers <em>catena</em>-poly[[bis­(3,5-di­chloro­pyridine)­copper(II)]-di-μ-bromido], [CuBr₂(C₅H₃Cl₂N)₂]_<em>n</em> or [CuBr₂(3,5-Cl₂py)₂]_<em>n</em> (<strong>1</strong>), and <em>catena</em>-poly[[bis­(3,5-di­methyl­pyridine)­copper(II)]-di-μ-bromido], [CuBr₂(C₇H₉N)₂]_<em>n</em> or [CuBr₂(3,5-Me₂py)₂]_<em>n</em> (<strong>2</strong>), respectively. The structures are characterized by bibromide-bridged chains [<em>d</em>(av.)_Cu⋯Cu = 3.93 (9) Å]. In <strong>1</strong>, the chains are linked perpendicular to the <em>a</em> axis by non-classical hydrogen bonds and halogen bonds, while in <strong>2</strong>, only non-classical hydrogen bonds are observed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 243-247"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891580/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603208","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}

{"title":"Synthesis and structure of 1,1′,1′′-[(2-bromo­eth­oxy)methane­tri­yl]tri­benzene and 1,1′,1′′-[(2-iodoeth­oxy)methane­tri­yl]tri­benzene","authors":"Julian Fischer ,&nbsp;Marian Hebenbrock","doi":"10.1107/S2056989025001124","DOIUrl":"10.1107/S2056989025001124","url":null,"abstract":"<div><div>Both compounds crystallized from a saturated solution in THF by slow vapour diffusion of <em>n</em>-hexane in the monoclinic space group <em>P</em>2₁/<em>c</em>. While the two independent mol­ecules in the asymmetric unit of 1,1′,1′′-[(2-iodo­eth­oxy)methane­tri­yl]tri­benzene show no close contacts to other mol­ecules, in the structure of 1,1′,1′′-[(2-bromo­eth­oxy)methane­tri­yl]tri­benzene the mol­ecules inter­act with each other by C—H⋯π contacts.</div></div><div><div>The present study reports on the mol­ecular structures and syntheses of 1,1′,1′′-[(2-bromo­eth­oxy)methane­tri­yl]tri­benzene, C₂₁H₁₉BrO, and 1,1′,1′′-[(2-iodo­eth­oxy)methane­tri­yl]tri­benzene, C₂₁H₁₉IO. Both compounds crystallized from a saturated solution in THF by slow vapour diffusion of <em>n</em>-hexane in the monoclinic space group <em>P</em>2₁/<em>c</em>. While the two independent mol­ecules in the asymmetric unit of 1,1′,1′′-[(2-iodo­eth­oxy)methane­tri­yl]tri­benzene show no close contacts to other mol­ecules, in the structure of 1,1′,1′′-[(2-bromo­eth­oxy)methane­tri­yl]tri­benzene the mol­ecules inter­act with each other <em>via</em> C—H⋯π contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 214-218"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891592/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603323","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}

{"title":"Crystal structure and Hirshfeld-surface analysis of the pesticide etoxazole","authors":"Chaluvarangaiah Sowbhagya ,&nbsp;Thaluru M. Mohan Kumar ,&nbsp;Hemmige S. Yathirajan ,&nbsp;Sean Parkin","doi":"10.1107/S2056989025001173","DOIUrl":"10.1107/S2056989025001173","url":null,"abstract":"<div><div>The crystal structure of the insecticide/acaricide etoxazole is presented along with a Hirshfeld surface analysis of inter­molecular inter­actions present in the crystal structure.</div></div><div><div>Etoxazole (C₂₁H₂₃F₂NO₂), systematic name 4-(4-<em>tert</em>-butyl-2-eth­oxy­phen­yl)-2-(2,6-di­fluoro­phen­yl)-4,5-di­hydro-1,3-oxazole, is a fluorinated insecticide and acaricide that inhibits chitin biosynthesis, disrupting insect development by preventing proper exoskeleton formation. Widely used in agriculture since 1998, it is readily absorbed by plant tissues and translocates within leaves. Metabolic studies have identified several oxidative degradation products, while toxicol­ogical assessments have examined potential effects, including oxidative stress. This study presents a detailed crystallographic and Hirshfeld surface analysis of etoxazole. The mol­ecule consists of a central di­hydro-oxazole ring flanked by 2,6-di­fluoro­phenyl and 4-<em>tert</em>-butyl-2-eth­oxy­phenyl groups, each twisted relative to the oxazole core. The di­hydro-oxazole ring is nearly planar, with the substituted phenyl rings forming dihedral angles of 44.20 (4)° and 47.87 (4)° with the mean plane of the di­hydro-oxazole. The eth­oxy group exhibits a dihedral angle of 15.04 (11)° to the <em>tert</em>-butyl­phenyl ring, while the <em>tert</em>-butyl group itself shows minor torsional disorder [major:minor occupancies are 0.760 (6):0.240 (6)]. The mol­ecular packing is dominated by van der Waals-type inter­actions, though weak C—H⋯F and C—H⋯O inter­actions lead to pleated layers parallel to the <em>ab</em> plane, which further stack along the <em>c</em>-axis direction. A Hirshfeld surface analysis confirms the prevalence of van der Waals inter­actions in crystal stabilization.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 239-242"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891584/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603376","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}