Acta Crystallographica Section E: Crystallographic Communications最新文献_第9页

Syntheses and structures of a nitrogen-rich pyrimidine triazole ligand and its CuI and AgI complexes 富氮嘧啶三唑配体及其CuI和AgI配合物的合成和结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 DOI: 10.1107/S2056989025009454

Dylan J. Webb , Elise A. Bennett , René T. Boeré

The product of an azide–alkyne Huisgen cycloaddition between a pyridine azide and a simple alkyne was crystallized alongside the products of the corresponding complexation reactions with copper(I) iodide and silver(I) nitrate.

The product of an azide–alkyne Huisgen cycloaddition between a pyridine azide and a simple alkyne was crystallized alongside the products of the corresponding complexation reactions with copper(I) iodide and silver(I) nitrate. 4,6-Dimethyl-2-(4-propyl-1H-1,2,3-triazol-1-yl)pyrimidine, C₁₁H₁₅N₅, crystallizes with three molecules in the asymmetric unit. The extended structure involves aromatic π-stacking and an extensive network of C—H⋯N hydrogen bonds. The copper complex, di-μ-iodido-bis{[4,6-dimethyl-2-(4-propyl-1H-1,2,3-triazol-1-yl-κN²)pyrimidine-κN¹]copper(I)}, [Cu₂I₂(C₁₁H₁₅N₅)₂], is dimeric with a pair of bridging iodide ions and N,N-chelating ligands, whereas the silver complex, bis[4,6-dimethyl-2-(4-propyl-1H-1,2,3-triazol-1-yl-κN²)pyrimidine-κN¹](nitrato-κO)silver(I), [Ag(NO₃)(C₁₁H₁₅N₅)₂], sees the silver(I) ion suspended between two ligands and weakly attached to a nitrate counter-ion. The copper coordination polyhedra are distorted CuN₂I₂ tetrahedra whereas the silver ion adopts an irregular AgN₄O coordination polyhedron. The goal of this work is to develop the synthesis of this ligand for the use with natural products as starting materials. The results presented here represent the potential crystallinity of the ligand system and the complexes yielding from it.

吡啶叠氮化物与简单炔之间的叠氮化物-炔Huisgen环加成产物与相应的碘化铜(I)和硝酸银(I)络合反应产物同时结晶。4,6-二甲基基-2-（4-丙基- 1h -1,2,3-三唑-1-基）嘧啶C11H15N5在不对称单元中与三个分子结晶。扩展结构涉及芳香π堆叠和广泛的C-H⋯N氢键网络。铜复杂,di -μ-iodido-bis - {[4, 6-dimethyl-2 - (4-propyl-1H-1 2 3-triazol-1-yl -κN 2)嘧啶-κN 1]铜(I)}, [Cu2I2 (C11H15N5) 2],与一双弥合二聚的碘离子和N, N-chelating配体,而银com-plex双[4,6-dimethyl-2 - (4-propyl-1H-1 2 3-triazol-1-yl -κN 2)嘧啶-κN 1] (nitrato -κO)银(我),(Ag)(三)(C11H15N5) 2),看到了银(I)离子之间暂停两个配体和弱连接到硝酸盐抗衡离子。铜离子的配位多面体是扭曲的CuN2I2四面体，而银离子的配位多面体是不规则的agn40o。本工作的目的是开发以天然产物为原料的这种配体的合成方法。本文给出的结果代表了配体体系的潜在结晶度及其产生的配合物。

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引用次数: 0

Synthesis and structure of poly[(μ3-hydrogen phosphato)(pyridine)zinc(II)] 聚[（μ3-磷酸氢）（吡啶）-锌（II）]的合成与结构

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 DOI: 10.1107/S2056989025008308

Liming Huang , Fochang Luo , Qingshi Wang , Xian Xu , Zhifeng Pan

The title compound displays an infinite ladder structure built of alternately arranged ZnO₃N and PO₃(OH) tetrahedra, linked O—H⋯O hydrogen bonds into supramolecular sheets. C—H⋯O interactions between CH groups of the pyridine rings and phosphate groups connect the sheets into a three-dimensional framework structure.

The title compound, [Zn(HPO₄)(C₅H₅N)]_n or pyZn(HPO₄) (1), was prepared from the solvothermal reaction of [Mo₃O₂(O₂CCH₃)₆(H₂O)₃]ZnCl₄ and H₃PO₄ in a mixture of pyridine and water. It displays an infinite ladder structure built of alternately arranged ZnO₃N and PO₃(OH) tetrahedra, linked O—H⋯O hydrogen bonds into supramolecular sheets. C—H⋯O interactions between CH groups of the pyridine rings and phosphate groups connect the sheets into a three-dimensional framework structure.

以[Mo3O2(O2CCH3)6(H2O)3]ZnCl4和H3PO4为原料，在吡啶和水的混合物中溶剂热反应制备了标题化合物[Zn(HPO4)(C5H5N)] n或pyZn(HPO4)(1)。它显示了由交替排列的ZnO3N和PO3（OH）四面体组成的无限阶梯结构，将O- h⋯O氢键连接成超分子片。吡啶环的CH基团和磷酸基团之间的C-H⋯O相互作用将薄片连接成三维框架结构。

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引用次数: 0

Syntheses and structures of two anthracene–benzoic acid derivatives as potential MOF linkers 两种可能作为MOF连接剂的蒽-苯甲酸衍生物的合成和结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 DOI: 10.1107/S2056989025008503

Shagun Kushwaha , Amit Thapliyal , Anil K. Mishra , Udai P. Singh , Ray J. Butcher

In the title compounds, 2,2′-{[anthracene-9,10-diylbis(methylene)]bis(sulfanediyl)}dibenzoic acid dimethylacetamide tetrasolvate, C₃₀H₂₂O₄S₂·4C₄H₉NO 1 and 4,4′-{[anthracene-9,10-diylbis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate, C₃₀H₂₂O₆·2C₃H₇NO 2, the complete anthracene–benzoic acid molecule is generated by a crystallographic centre of symmetry. The dihedral angle between the anthracene ring system and the pendant ring is 71.43 (7) in 1 and 75.27 (12)° in 2. In the extended structures of both compounds, O—H⋯O hydrogen bonds link the main molecules into pairs of solvent molecules to generate trimers.

In the title compounds, 2,2′-{[anthracene-9,10-diylbis(methylene)]bis(sulfanediyl)}dibenzoic acid dimethylacetamide tetrasolvate, C₃₀H₂₂O₄S₂·4C₄H₉NO 1 and 4,4′-{[anthracene-9,10-diylbis(methylene)]bis(oxy)}dibenzoic acid dimethylformamide disolvate, C₃₀H₂₂O₆·2C₃H₇NO 2, the complete anthracene–benzoic acid molecule is generated by a crystallographic centre of symmetry. The dihedral angle between the anthracene ring system and the pendant ring is 71.43 (7) in 1 and 75.27 (12)° in 2. In the extended structures of 1 and 2, O—H⋯O hydrogen bonds link the main molecules into pairs of solvent molecules to generate trimers. Weak C—H⋯O and C—H⋯π interactions further consolidate both structures.

在标题化合物2,2'-{[蒽-9,10-二基双（甲基）]二-（磺基）}二苯甲酸二甲基乙酰胺四溶剂化物，C30H22O4S2·4C4H9NO 1和4,4'-{[蒽-9,10-二基双（甲基）]二-（-氧）}二苯甲酸二甲基甲酰胺二溶剂化物，C30H22O6·2C3H7NO 2中，完整的蒽-苯甲酸分子是通过晶体对称中心生成的。蒽环体系与垂环的二面角分别为71.43(7)°和75.27（12）°。在1和2的扩展结构中，O- h⋯O氢键将主要分子连接成溶剂分子对以生成三聚体。弱的C-H⋯O和C-H⋯π相互作用进一步巩固了这两种结构。

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引用次数: 0

Crystal structure and Hirshfeld surface analysis of dibromidobis({(S)-2-[1-(dimethylamino)ethyl]phenyl}diphenylsilanol-κO)zinc(II) 二溴-双({（S)-2-[1-（二甲基氨基）-eth-基]苯基}二苯基硅醇-κ o）锌（II）的晶体结构和Hirshfeld表面分析

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 DOI: 10.1107/S2056989025008989

Julius Hättasch , Franziska Dorothea Klotz , Annika Schmidt , Carsten Strohmann

Monodentate zwitterionic silanolate (sil) ligands in [ZnBr₂(sil)₂] coordinate to zinc(II) centres, yielding complexes with intramolecular N—H⋯O hydrogen bonds and distorted ZnBr₂O₂ tetrahedral environments that assemble into loosely packed two-dimensional layers stabilized by weak intermolecular C—H⋯Br interactions.

Molecules of the title compound, [ZnBr₂(C₂₂H₂₅NOSi)₂], are situated across a twofold axis passing through the central Zn atom in the uncommon space group C222₁. The organic ligands feature migration of Si—OH protons to the amine substituents, while the resulting zwitterions adopt strong charge-assisted intramolecular N—H⋯O hydrogen bonds [N⋯O = 2.5895 (13) Å]. They act as monodentate ligands through highly nucleophilic silanolate O atoms, completing a distorted ZnBr₂O₂ tetrahedral environment of the metal ions [Zn—O = 1.9509 (9) Å]. In the crystal, weak C—H⋯Br hydrogen bonds govern the assembly of a two-dimensional pattern parallel to the (110) plane, further consolidated by C—H⋯π bonding. These findings are in line with the results of Hirshfeld surface analysis. The latter reveals the prevalence of H⋯H interactions (67.9%), which are followed by H⋯C/C⋯H (21.5%) and Br⋯H/H⋯Br (10.5%) contacts. The fingerprint plots also indicate the presence of crystal voids that are consistent with a relatively loose packing.

标题化合物[ZnBr2(C22H25NOSi)2]的分子位于穿过不常见空间群C2221的中心Zn原子的双轴上。有机配体的特征是Si-OH质子迁移到胺取代基上，而产生的两性离子采用强电荷辅助的分子内N- h⋯O氢键[N⋯O = 2.5895 （13） Å]。它们通过高度亲核的硅酸盐O原子作为单齿配体，完成了金属离子的扭曲ZnBr2O2四面体环境[Zn-O = 1.9509 (9) Å]。在晶体中，弱的C-H⋯Br氢键控制平行于（110）平面的二维模式的组装，并通过C-H⋯π键进一步巩固。这些发现与Hirshfeld表面分析的结果一致。后者揭示了H⋯H相互作用的患病率（67.9%），其次是H⋯C/C⋯H（21.5%）和Br⋯H/H⋯Br（10.5%）接触。指纹图谱还显示了晶体空洞的存在，这与相对松散的填料相一致。

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引用次数: 0

Crystal structure and Hirshfeld surface analysis of 3-(2-chloro-6-fluorophenyl)-1,5-bis(thiophen-2-yl)pentane-1,5-dione 3-（2-氯-6-氟-苯基）-1,5-二-（硫-苯-2-基）戊烷-1,5-二酮的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 DOI: 10.1107/S2056989025009284

Atash V. Gurbanov , Mehmet Akkurt , Nurlana D. Sadikhova , Gizachew Mulugeta Manahelohe

In the crystal, the molecules are linked into [010] chains by C—H⋯O hydrogen bonds, creating a C(6) motif. Weak C—H⋯Cl and C—H⋯F interactions link these chains, forming sheets parallel to the (100) plane.

In the title compound, C₁₉H₁₄ClFO₂S₂, the molecular conformation is stabilized by intramolecular C—H⋯F, C—H⋯Cl and C—H⋯O hydrogen bonds. In the crystal, the molecules are linked into [010] chains by C—H⋯O hydrogen bonds, creating a C(6) motif and weak C—H⋯F and C—H⋯Cl interactions link these chains into sheets parallel to the (100) plane. The entire –C₆H₃FCl group is disordered over two positions in a 0.931 (4):0.069 (4) ratio. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (26.7%), C⋯H/H⋯C (17.2%), S⋯H/H⋯S (15.0%) and O⋯H/H⋯O (12.0%) interactions.

在标题化合物C19H14ClFO2S2中，分子构象由分子内的C-H⋯F、C-H⋯Cl和C-H⋯O氢键稳定。在晶体中，分子通过C- h⋯O氢键连接成[010]链，形成C(6)基序，弱的C- h⋯F和C- h⋯Cl相互作用将这些链连接成平行于（100）平面的薄片。整个-C6H3FCl基团在两个位置上无序，比例为0.931(4):0.069(4)。Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H⋯H (26.7%), C⋯H/H⋯C (17.2%), S⋯H/H⋯S（15.0%）和O⋯H/H⋯O（12.0%）相互作用。

{"title":"Crystal structure and Hirshfeld surface analysis of 3-(2-chloro-6-fluorophenyl)-1,5-bis(thiophen-2-yl)pentane-1,5-dione","authors":"Atash V. Gurbanov , Mehmet Akkurt , Nurlana D. Sadikhova , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025009284","DOIUrl":"10.1107/S2056989025009284","url":null,"abstract":"<div><div>In the crystal, the molecules are linked into [010] chains by C—H⋯O hydrogen bonds, creating a <em>C</em>(6) motif. Weak C—H⋯Cl and C—H⋯F interactions link these chains, forming sheets parallel to the (100) plane.</div></div><div><div>In the title compound, C<sub>19</sub>H<sub>14</sub>ClFO<sub>2</sub>S<sub>2</sub>, the molecular conformation is stabilized by intramolecular C—H⋯F, C—H⋯Cl and C—H⋯O hydrogen bonds. In the crystal, the molecules are linked into [010] chains by C—H⋯O hydrogen bonds, creating a <em>C</em>(6) motif and weak C—H⋯F and C—H⋯Cl interactions link these chains into sheets parallel to the (100) plane. The entire –C<sub>6</sub>H<sub>3</sub>FCl group is disordered over two positions in a 0.931 (4):0.069 (4) ratio. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (26.7%), C⋯H/H⋯C (17.2%), S⋯H/H⋯S (15.0%) and O⋯H/H⋯O (12.0%) interactions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 11","pages":"Pages 1094-1098"},"PeriodicalIF":0.6,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145480665","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 and energy framework analysis of bis{3-(benzofuran-6-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-ido}iron(II) methanol disolvate 双-{3-（苯并呋喃-6-基）-5-[6-（1h -吡唑-1-基）吡啶-2-基]- 1h -1,2,4-三唑-1-ido}铁（II）甲醇溶剂的晶体结构、Hirshfeld表面和能量框架分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 DOI: 10.1107/S2056989025008655

Illia Terpeliuk , Kateryna Znovjyak , Sergiu Shova , Olexandr V. Oksiuta , Vladimir M. Amirkhanov , Igor O. Fritsky , Maksym Seredyuk

The title compound, [Fe(C₁₈H₁₁N₆O)₂]·2CH₃OH, crystallizes in the orthorhombic space group, with a distorted pseudooctahedral Fe^II coordination sphere formed by two deprotonated tridentate 3-(benzofuran-6-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol ligands. In the crystal, molecules stack in chains along the b-axis direction connected by weak C—H(pz)⋯π(ph) interactions and linked into layers by C—H⋯N/C/O interactions, which were quantified by Hirshfeld surface and energy framework analysis.

The title compound, [Fe(C₁₈H₁₁N₆O)₂]·2CH₃OH, crystallizes in the orthorhombic space group Pbcn (No. 60) with half of the complex molecule and a methanol molecule in the asymmetric unit. In the complex, the two tridentate 3-(benzofuran-6-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol ligands meridionally bind to the central Fe^II ion through the N atoms of the heterocyclic groups, forming a pseudo-octahedral coordination sphere. In the crystal, C—H(pz)⋯π(ph) and C—H⋯N/C/O interactions consolidate the structure. Energy framework analysis at the B3LYP/6–31 G(d,p) theory level was performed to quantify the interaction energies in the crystal.

标题化合物[Fe(C18H11N6O)2]·2CH3OH在邻方阵空间基Pbcn （No. 60）中结晶，其中一半的配合物分子和一个甲醇分子在不对称单元中结晶。在配合物中，两个三齿体3-（苯并呋喃-6-基）-5-[6-（1h -吡唑-1-基）吡啶-2-基]- 4h -1,2,4-三唑配体经向通过杂环基团的N原子与中心FeII离子结合，形成伪八面体配位球。在晶体中，C- h (pz)⋯π(ph)和C- h⋯N/C/O相互作用巩固了结构。在B3LYP/6-31 G（d,p）理论水平上进行能量框架分析，量化晶体中的相互作用能。

{"title":"Crystal structure, Hirshfeld surface and energy framework analysis of bis{3-(benzofuran-6-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-ido}iron(II) methanol disolvate","authors":"Illia Terpeliuk , Kateryna Znovjyak , Sergiu Shova , Olexandr V. Oksiuta , Vladimir M. Amirkhanov , Igor O. Fritsky , Maksym Seredyuk","doi":"10.1107/S2056989025008655","DOIUrl":"10.1107/S2056989025008655","url":null,"abstract":"<div><div>The title compound, [Fe(C<sub>18</sub>H<sub>11</sub>N<sub>6</sub>O)<sub>2</sub>]·2CH<sub>3</sub>OH, crystallizes in the orthorhombic space group, with a distorted pseudooctahedral Fe<sup>II</sup> coordination sphere formed by two deprotonated tridentate 3-(benzofuran-6-yl)-5-[6-(1<em>H</em>-pyrazol-1-yl)pyridin-2-yl]-4<em>H</em>-1,2,4-triazol ligands. In the crystal, molecules stack in chains along the <em>b</em>-axis direction connected by weak C—H(pz)⋯π(ph) interactions and linked into layers by C—H⋯N/C/O interactions, which were quantified by Hirshfeld surface and energy framework analysis.</div></div><div><div>The title compound, [Fe(C<sub>18</sub>H<sub>11</sub>N<sub>6</sub>O)<sub>2</sub>]·2CH<sub>3</sub>OH, crystallizes in the orthorhombic space group <em>Pbcn</em> (No. 60) with half of the complex molecule and a methanol molecule in the asymmetric unit. In the complex, the two tridentate 3-(benzofuran-6-yl)-5-[6-(1<em>H</em>-pyrazol-1-yl)pyridin-2-yl]-4<em>H</em>-1,2,4-triazol ligands meridionally bind to the central Fe<sup>II</sup> ion through the N atoms of the heterocyclic groups, forming a pseudo-octahedral coordination sphere. In the crystal, C—H(pz)⋯π(ph) and C—H⋯N/C/O interactions consolidate the structure. Energy framework analysis at the B3LYP/6–31 G(d,p) theory level was performed to quantify the interaction energies in the crystal.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 11","pages":"Pages 991-995"},"PeriodicalIF":0.6,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145480753","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 and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide) 1,4-二氮杂-双环-[2.2.2]辛烷-双-（三溴化）二铵的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 DOI: 10.1107/S2056989025009065

Dmytro A. Haleliuk , Laurentiu Baltag , Dina D. Naumova , Valeriia O. Zozulia , Sofiia V. Partsevska

The crystal structure of (C₆H₁₄N₂)[Br₃]₂ contains diprotonated triethylenediaminium cations, the charge of which is compensated by [Br₃]⁻ anions. The crystal packing is stabilized by Br⋯Br contacts, forming two-dimensional layers, and by N—H⋯Br/C—H⋯Br interactions between cations and tribromide anions.

The crystal structure of the title salt, 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide), (C₆H₁₄N₂)[Br₃]₂, consists of diprotonated 1,4-diazabicyclo[2.2.2]octanediium (or triethylenediamine) cations, which are separated by [Br₃]⁻ anions. Br⋯Br contacts between polybromide anions generate supramolecular two-dimensional layers propagating along the bc plane. Organic cations are accommodated inside anionic layers and interact with tribromide anions through N—H⋯Br contacts. The structure is additionally stabilized by weak C—H⋯Br interactions linking the organic cations and [Br₃]⁻. Hirshfeld surface analysis and associated fingerprint plots reveal that the main contributions to the crystal packing are provided by Br⋯H interactions (84.8%), followed by less chemically meaningful H⋯H (15.2%) contacts. As a novel example of a tribromide salt, the reported compound is of interest toward its potential use in organic synthesis as a regioselective brominating agent, in oxidation chemistry, and in materials processing involving metal dissolution and recovery.

该盐的晶体结构为（C6H14N2）[Br3]2，由双质子化的1,4-二氮杂-双环-[2.2.2]辛烷-二（或三乙基烯二胺）阳离子组成，由[Br3]-阴离子隔开。Br⋯⋯聚溴阴离子之间的Br接触产生沿bc平面传播的超分子二维层。有机阳离子被安置在阴离子层内，并通过N-H⋯Br接触与三溴阴离子相互作用。该结构还通过连接有机阳离子和[Br3]-的弱C-H⋯Br相互作用来稳定。Hirshfeld表面分析和相关指纹图谱显示，对晶体堆积的主要贡献是由Br⋯H相互作用（84.8%）提供的，其次是化学意义较小的H⋯H（15.2%）接触。作为三溴盐的一个新例子，该化合物在有机合成中作为区域选择性溴化剂，在氧化化学和涉及金属溶解和回收的材料加工中具有潜在的用途。

{"title":"Crystal structure and Hirshfeld surface analysis of 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide)","authors":"Dmytro A. Haleliuk , Laurentiu Baltag , Dina D. Naumova , Valeriia O. Zozulia , Sofiia V. Partsevska","doi":"10.1107/S2056989025009065","DOIUrl":"10.1107/S2056989025009065","url":null,"abstract":"<div><div>The crystal structure of (C<sub>6</sub>H<sub>14</sub>N<sub>2</sub>)[Br<sub>3</sub>]<sub>2</sub> contains diprotonated triethylenediaminium cations, the charge of which is compensated by [Br<sub>3</sub>]<sup>−</sup> anions. The crystal packing is stabilized by Br⋯Br contacts, forming two-dimensional layers, and by N—H⋯Br/C—H⋯Br interactions between cations and tribromide anions.</div></div><div><div>The crystal structure of the title salt, 1,4-diazabicyclo[2.2.2]octanediium bis(tribromide), (C<sub>6</sub>H<sub>14</sub>N<sub>2</sub>)[Br<sub>3</sub>]<sub>2</sub>, consists of diprotonated 1,4-diazabicyclo[2.2.2]octanediium (or triethylenediamine) cations, which are separated by [Br<sub>3</sub>]<sup>−</sup> anions. Br⋯Br contacts between polybromide anions generate supramolecular two-dimensional layers propagating along the <em>bc</em> plane. Organic cations are accommodated inside anionic layers and interact with tribromide anions through N—H⋯Br contacts. The structure is additionally stabilized by weak C—H⋯Br interactions linking the organic cations and [Br<sub>3</sub>]<sup>−</sup>. Hirshfeld surface analysis and associated fingerprint plots reveal that the main contributions to the crystal packing are provided by Br⋯H interactions (84.8%), followed by less chemically meaningful H⋯H (15.2%) contacts. As a novel example of a tribromide salt, the reported compound is of interest toward its potential use in organic synthesis as a regioselective brominating agent, in oxidation chemistry, and in materials processing involving metal dissolution and recovery.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 11","pages":"Pages 1067-1070"},"PeriodicalIF":0.6,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145480517","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

Synthesis, crystal structure and Hirshfeld surface analysis of (2-aminobenzothiazole-κN3)aquabis(4-oxopent-2-en-2-olato-κ2O,O′)cobalt(II) （2-氨基-苯并噻唑-κ n3）水-双-（4-氧opop2 -en-2-olato-κ 2o，O'）钴（II）的合成、晶体结构及Hirshfeld表面分析

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025008011

Iroda Tojiboyeva , Sardor Murodov , Lola Makhmudova , Daminbek Ziyatov , Jamshid Ashurov , Shakhlo Daminova

The crystal structure of the cobalt complex [Co(C₅H₇O₂)₂(C₇H₆N₂S)(H₂O)] was determined in the triclinic space group Pī. The unit cell consists of two independent complex molecules linked by N—H⋯O and O—H⋯O hydrogen bonds along the [011] direction. Hirshfeld surface analysis revealed that the largest contributions to the crystal packing originate from H⋯H, H⋯C/C⋯H, O⋯H/H⋯O, and H⋯S/S⋯H contacts.

The crystal structure of the title complex, [Co(C₅H₇O₂)₂(C₇H₆N₂S)(H₂O)], was determined in the triclinic space group P1. The central Co^II ion adopts a slightly distorted octahedral geometry. The unit cell consists of two complex molecules connected via N—H⋯O and O—H⋯O hydrogen bonds along the [011] direction. Hirshfeld surface analysis revealed that the largest contributions to the crystal packing originate from H⋯H (51.8%), H⋯C/C⋯H (16.6%), O⋯H/H⋯O (12.4%), and H⋯S/S⋯H (8.8%) contacts.

在三斜空间群P1中测定了标题配合物[Co(C5H7O2)2(C7H6N2S)(H2O)]的晶体结构。中央CoII采用稍微扭曲的八面体几何形状。单晶胞由沿[011]方向通过N-H⋯O和O- h⋯O氢键连接的两个复杂分子组成。Hirshfeld表面分析显示，对晶体堆积的最大贡献来自H⋯H (51.8%), H⋯C/C⋯H (16.6%), O⋯H/H⋯O（12.4%）和H⋯S/S⋯H（8.8%）接触。

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of (2-aminobenzothiazole-κN3)aquabis(4-oxopent-2-en-2-olato-κ2O,O′)cobalt(II)","authors":"Iroda Tojiboyeva , Sardor Murodov , Lola Makhmudova , Daminbek Ziyatov , Jamshid Ashurov , Shakhlo Daminova","doi":"10.1107/S2056989025008011","DOIUrl":"10.1107/S2056989025008011","url":null,"abstract":"<div><div>The crystal structure of the cobalt complex [Co(C<sub>5</sub>H<sub>7</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>7</sub>H<sub>6</sub>N<sub>2</sub>S)(H<sub>2</sub>O)] was determined in the triclinic space group <em>P</em>ī. The unit cell consists of two independent complex molecules linked by N—H⋯O and O—H⋯O hydrogen bonds along the [011] direction. Hirshfeld surface analysis revealed that the largest contributions to the crystal packing originate from H⋯H, H⋯C/C⋯H, O⋯H/H⋯O, and H⋯S/S⋯H contacts.</div></div><div><div>The crystal structure of the title complex, [Co(C<sub>5</sub>H<sub>7</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>7</sub>H<sub>6</sub>N<sub>2</sub>S)(H<sub>2</sub>O)], was determined in the triclinic space group <em>P</em>1. The central Co<sup>II</sup> ion adopts a slightly distorted octahedral geometry. The unit cell consists of two complex molecules connected <em>via</em> N—H⋯O and O—H⋯O hydrogen bonds along the [011] direction. Hirshfeld surface analysis revealed that the largest contributions to the crystal packing originate from H⋯H (51.8%), H⋯C/C⋯H (16.6%), O⋯H/H⋯O (12.4%), and H⋯S/S⋯H (8.8%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 10","pages":"Pages 948-953"},"PeriodicalIF":0.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243460","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 and Hirshfeld surface analysis of an etoxazole metabolite designated R4 一种乙恶唑代谢物R4的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025008084

Chaluvarangaiah Sowbhagya , Thaluru M. Mohan Kumar , Papegowda Bhavya , Hemmige S. Yathirajan , Sean Parkin

The crystal structure and Hirshfeld surface analysis of N-[1-(4-tert-butyl-2-ethoxyphenyl)-2-hydroxyethyl]-2,6-difluorobenzamide, C₂₁H₂₅F₂NO₃, a metabolite of the insecticide/acaricide etoxazole designated R4, is presented.

A metabolite of the insecticide/acaricide etoxazole, designated R4 {systematic name N-[1-(4-tert-butyl-2-ethoxyphenyl)-2-hydroxyethyl]-2,6-difluorobenzamide, C₂₁H₂₅F₂NO₃}, is presented. The molecular structure has a central N-(2-hydroxyethyl)formamide group flanked by 4-tert-butyl-2-ethoxyphenyl and 2,6-difluorophenyl-substituted rings. The overall conformation is defined by its torsional degrees of freedom [N—C—C—C = 56.09 (18) and 99.41 (18)°], which place the 4-tert-butyl-2-ethoxyphenyl and 2,6-difluorophenyl rings at a dihedral angle of 70.66 (5)°. In the crystal, molecules are linked by a strong O—H—O hydrogen bond into chains that extend parallel to the a-axis. There are also weaker C—H—F and π-stacking [centroid–centroid distance = 4.266 (2) Å] interactions. A Hirshfeld surface analysis reveals that the intermolecular contacts are dominated by interactions involving hydrogen, the most abundant being H⋯H (54.1%), H⋯O/O⋯H (13.0%), H⋯F/F⋯H (12.8%), and H⋯C/C⋯H (12.8%).

本文报道了一种杀虫剂/杀螨剂乙恶唑的代谢物R4{系统名称N-[1-（4-叔丁基-2-氧-苯基）-2-羟基-苯基]-2,6-二氟苯酰胺C21H25F2NO3}。分子结构中心有一个N-（2-羟基乙基）甲酰胺基团，两侧是4-叔丁基-2-羟基苯基和2,6-二氟苯基取代环。整个构象由其扭转自由度定义[N-C-C-C = 56.09（18）和99.41（18）°]，4-叔丁基-2-乙氧苯基环和2,6-二氟苯基环的二面角为70.66(5)°。在晶体中，分子由一个强大的O-H-O氢键连接成平行于a轴的链。还有较弱的C-H-F和π-stacking[质心-质心距离= 4.266 (2)Å]相互作用。Hirshfeld表面分析显示，分子间接触主要由涉及氢的相互作用主导，最丰富的是H⋯H (54.1%), H⋯O/O⋯H (13.0%), H⋯F/F⋯H（12.8%）和H⋯C/C⋯H（12.8%）。

{"title":"Crystal structure and Hirshfeld surface analysis of an etoxazole metabolite designated R4","authors":"Chaluvarangaiah Sowbhagya , Thaluru M. Mohan Kumar , Papegowda Bhavya , Hemmige S. Yathirajan , Sean Parkin","doi":"10.1107/S2056989025008084","DOIUrl":"10.1107/S2056989025008084","url":null,"abstract":"<div><div>The crystal structure and Hirshfeld surface analysis of <em>N</em>-[1-(4-<em>tert</em>-butyl-2-ethoxyphenyl)-2-hydroxyethyl]-2,6-difluorobenzamide, C<sub>21</sub>H<sub>25</sub>F<sub>2</sub>NO<sub>3</sub>, a metabolite of the insecticide/acaricide etoxazole designated <strong>R4</strong>, is presented.</div></div><div><div>A metabolite of the insecticide/acaricide etoxazole, designated <strong>R4</strong> {systematic name <em>N</em>-[1-(4-<em>tert</em>-butyl-2-ethoxyphenyl)-2-hydroxyethyl]-2,6-difluorobenzamide, C<sub>21</sub>H<sub>25</sub>F<sub>2</sub>NO<sub>3</sub>}, is presented. The molecular structure has a central <em>N</em>-(2-hydroxyethyl)formamide group flanked by 4-<em>tert</em>-butyl-2-ethoxyphenyl and 2,6-difluorophenyl-substituted rings. The overall conformation is defined by its torsional degrees of freedom [N—C—C—C = 56.09 (18) and 99.41 (18)°], which place the 4-<em>tert</em>-butyl-2-ethoxyphenyl and 2,6-difluorophenyl rings at a dihedral angle of 70.66 (5)°. In the crystal, molecules are linked by a strong O—H—O hydrogen bond into chains that extend parallel to the <em>a</em>-axis. There are also weaker C—H—F and π-stacking [centroid–centroid distance = 4.266 (2) Å] interactions. A Hirshfeld surface analysis reveals that the intermolecular contacts are dominated by interactions involving hydrogen, the most abundant being H⋯H (54.1%), H⋯O/O⋯H (13.0%), H⋯F/F⋯H (12.8%), and H⋯C/C⋯H (12.8%).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 10","pages":"Pages 964-967"},"PeriodicalIF":0.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145243619","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 and Hirshfeld surface studies of 4-bromo-2-chlorophenyl (2E)-3-[4-(pentyloxy)phenyl]prop-2-enoate 4-溴-2-氯-苯基(2E)-3-[4-（戊氧基）苯基]-2-戊酸酯的晶体结构和Hirshfeld表面研究。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-10-01 DOI: 10.1107/S2056989025003317

M. Harish Kumar , S. Santhosh Kumar , H. C. Devarajegowda , H. T. Srinivasa , B. S. Palakshamurthy

In the title compound, the aromatic rings are oriented at a dihedral angle of 83.30 (2)°. An intramolecular C—H⋯O contact generates a five-membered S(5) ring motif. In the crystal, C—H⋯O hydrogen bonds link the molecules through R¹₂(6), R²₂(10), R²₂(14) hydrogen-bond motifs.

The asymmetric unit of the compound C₂₀H₂₀BrClO₃ contains one independent molecule in which the aromatic rings are oriented at a dihedral angle of 83.30 (2)°. An intramolecular C—H⋯O contact generates a five-membered S(5) ring motif. In the crystal, C—H⋯O hydrogen bonds link the molecules through R¹₂(6), R²₂(10), R²₂(14) hydrogen-bond motifs. The structure is consolidated by C—H⋯π interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (32.8%), C⋯H/H⋯C (28.1%), O⋯H/H⋯O (14.0%) Br⋯H/H⋯Br (12.5%) and Cl⋯H/H⋯Cl (10.6%) interactions.

化合物C20H20BrClO3的不对称单元包含一个独立的分子，其中芳香环以83.30(2)°的二面角取向。分子内的C-H⋯O接触产生五元S(5)环基序。在晶体中，C-H⋯O氢键通过r122(6)、r122（10）、r122（14）氢键基序连接分子。该结构由C-H⋯π相互作用巩固。对晶体结构的Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H⋯H (32.8%), C⋯H/H⋯C (28.1%), O⋯H/H⋯O (14.0%) Br⋯H/H⋯Br（12.5%）和Cl⋯H/H⋯Cl（10.6%）相互作用。

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