Acta Crystallographica Section E: Crystallographic Communications最新文献

英文中文

New hydrated phases of potassium orthovanadate: K3(VO4)(H2O)0.56 and K3(VO4)(H2O)4 原钒酸钾新水合相：K3(VO4)(H2O)0.56和K3(VO4)(H2O)4。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 Epub Date: 2025-10-09 DOI: 10.1107/S2056989025008722

Tobias Wolflehner , Matthias Weil

The crystal structures of the two title hydrated phases of K₃(VO₄) consist of isolated vanadate tetrahedra linked via K⁺ cations. The difference in water content is noticeable in the hydrogen-bonding interactions, which define a finite network for the 0.56-hydrate phase and an infinite network for the 4-hydrate phase.

Single crystals of the hydrated potassium orthovanadate phases K₃(VO₄)·0.56H₂O, tripotassium orthovanadate 0.56-hydrate, and K₃(VO₄)·4H₂O, tripotassium orthovanadate tetrahydrate, were isolated during the processing of products obtained under hydroflux conditions. The asymmetric unit of K₃(VO₄)(H₂O)_0.56 (space group P1, Z = 12) comprises six formula units of K₃(VO₄) and five water molecules of crystallization. The complex crystal structure is made up of isolated [VO₄]^3– tetrahedra connected via K⁺ cations exhibiting coordination numbers between 6 and 8. The structure is consolidated by the formation of a finite hydrogen-bonded network between the water molecules and [VO₄]^3– tetrahedra. Two of the K⁺ cations are positionally disordered, and three of the water molecules of crystallization are occupationally and/or positionally disordered. The asymmetric unit of K₃(VO₄)(H₂O)₄ (space group Pmn2₁, Z = 2) comprises two K⁺ cations, one V^V atom, three O atoms and two water molecules. The crystal structure is also made up from isolated [VO₄]^3– tetrahedra interlinked by K⁺ cations (coordination numbers 7 and 8). In comparison with the less-hydrated phase, the higher water content of this compound results in an infinite network of O—H⋯O hydrogen bonds between the water molecules and [VO₄]^3– tetrahedra.

在流体通量条件下，分离得到了水合正钒酸钾相K3（VO4）·0.56H2O（0.56-水合物）和K3（VO4）·4H2O（四水合物正钒酸三钾）。K3(VO4)(H2O)0.56（空间群P1， Z = 12）的不对称单元由6个K3（VO4）分子式单元和5个结晶水分子组成。复杂的晶体结构由K+阳离子连接的孤立的[VO4]3-四面体组成，配位数在6到8之间。该结构通过水分子和[VO4]3-四面体之间形成有限氢键网络而巩固。其中两个K+阳离子是位置无序的，三个结晶水分子是位置和/或位置无序的。K3(VO4)(H2O)4（空间群Pmn21， Z = 2）的不对称单元由两个K+阳离子、一个VV原子、三个O原子和两个水分子组成。晶体结构也由K+阳离子（配位数7和8）相互连接的孤立的[VO4]3-四面体组成。与低水合相相比，该化合物的高含水量导致水分子和[VO4]3-四面体之间的O- h⋯O氢键的无限网络。

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引用次数: 0

A new triclinic polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol) 6,6′-{（1E,1E′）-[（1,2-二苯基乙烷-1,2-二基）双-（杂氮-内基-二烯）]双-（甲烷-基-二烯）}双-（2-氯苯酚）的新三斜晶型。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 Epub Date: 2025-10-17 DOI: 10.1107/S2056989025008850

Marika Iwatani , Daisuke Nakane , Takashiro Akitsu

The polymorphism of the title salen-type compound synthesized from racemic-(+/-)-1,2-diphenylethylenediamine and 3-chlorosalicylaldehyde is reported

The redetermined structure of a new polymorph of 6,6′-{(1E,1E′)-[(1,2-diphenylethane-1,2-diyl)bis(azaneylylidene)]bis(methaneylylidene)}bis(2-chlorophenol), C₂₈H₂₂Cl₂N₂O₂ was reported. The title compound was synthesized under microwave irradiation at 90 K, within 10 min. The asymmetric unit comprises a potentially tetradentate Schiff base ligand that crystallizes in the triclinic system with space group P1. The structure displays intramolecular O—H⋯N hydrogen bonding, forming an S(6) ring. Comparisons are made with the monoclinic polymorph [Shen et al. (2017). RSC Adv.7, 40640–40649].

报道了6,6′-{（1E,1E′）-[（1,2-二苯基乙烷-1,2-二基）双-（杂氮-内基-二烯）]双-（甲烷-基-二烯）}双-（2-氯酚）C28H22Cl2N2O2的重测定结构。在90 K微波照射下，在10 min内合成了标题化合物。不对称单元包括潜在的四齿状希夫碱配体，该配体在具有空间基团P1的三斜体系中结晶。该结构显示分子内O-H⋯N氢键，形成S(6)环。与单斜晶型进行了比较[Shen et al.(2017)]。中国生物工程学报，2016,36(4):649 - 649。

引用次数: 0

Crystal structure of 1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one 1-苯基- 1h -吡唑啉-[3,4-d]嘧啶-4(5H)- 1的晶体结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 Epub Date: 2025-10-28 DOI: 10.1107/S205698902500934X

Nilufar Akhmedova , Ilkhom Ortikov , Nilufar Khasanova , Kosim Zokhidov , Kambarali Turgunov , Burkhon Elmuradov

The phenyl ring forms a dihedral angle of 34.72 (6)° with the mean plane of the pyrazolo[3,4-d]pyrimidine ring system.

Heating of 5-amino-1-phenyl-1H-pyrazole-4-carbonitrile in the presence of formic acid yielded the title compound, C₁₁H₈N₄O. The pyrazolo[3,4-d]pyrimidine ring system forms a dihedral angle of 34.72 (6)° with the phenyl ring. In the crystal, classical N—H⋯O and non-classical C—H⋯O and C—H⋯N intermolecular interactions result in the formation of supramolecular bands extending parallel to the a axis. Additional π⋯π interactions between pyrimidine and pyrazole rings, and C—H⋯π interactions between neighboring phenyl rings consolidate the packing.

在甲酸存在下加热5-氨基-1-苯基- 1h -吡唑-4-碳腈，得到标题化合物c11h8n40o。吡唑-[3,4-d]嘧啶环体系与苯基环形成34.72(6)°的二面角。在晶体中，经典的N- h⋯O和非经典的C-H⋯O和C-H⋯N分子间相互作用导致形成平行于a轴的超分子带。额外的π⋯嘧啶和吡唑环之间的π相互作用，以及相邻苯基环之间的C-H⋯π相互作用巩固了填料。

引用次数: 0

Synthesis, crystal structure and Hirshfeld surface analysis of 7-oxo-6-phenyl-6,7-dihydro-5H-thieno[2,3-f]isoindole-8-carboxylic acid 7-氧-6-苯基-6,7-二氢- 5h -噻吩[2,3-f]异吲哚-8-碳水化合物氧酸的合成、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 Epub Date: 2025-10-07 DOI: 10.1107/S2056989025008618

Evgeniya R. Shelukho , Vladimir P. Zaytsev , Victor N. Khrustalev , Tuncer Hökelek , Khudayar I. Hasanov , Narmina A. Guliyeva , Tahir A. Javadzade , Mohammed Hadi Al-Douh

The molecule of the title compound contains a planar thieno[2,3-f]isoindole ring system and a phenyl ring. In crystal, the molecules are linked through C—H⋯O hydrogen bonds, enclosing R²₂(14) ring motifs, into a three-dimensional architecture. π–π interactions further consolidate the crystal structure.

In the title compound, C₁₇H₁₁NO₃S, the thieno[2,3-f]isoindole ring system and the phenyl ring are oriented at a dihedral angle of 20.57 (13)°. The strong intramolecular O—H⋯O hydrogen bond partly ensures the coplanarity of the carboxyl group and the ring system. In crystal, the molecules are linked through C—H⋯O hydrogen bonds, enclosing R²₂(14) ring motifs, into a three-dimensional architecture. π–π interactions between parallel five-membered and phenyl rings [centroid-to-centroid distances of 3.564 (3) and 3.591 (3) Å] further contribute to the cohesion of the crystal structure. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (35.5%), H⋯O/O⋯H (21.3%), C⋯C (14.1%) and H⋯C/C⋯H (12.8%) interactions.

在标题化合物C17H11NO3S中，噻吩[2,3-f]异吲哚环体系与苯基环呈20.57（13）°的二面角取向。分子内强的O- h⋯O氢键部分保证了羧基和环体系的共平面性。在晶体中，分子通过C-H⋯O氢键连接，封闭R 22（14）环基序，形成三维结构。平行五元环和苯基环之间的π-π相互作用[质心到质心距离分别为3.564(3)和3.591 (3)Å]进一步促进了晶体结构的凝聚力。Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H⋯H (35.5%), H⋯O/O⋯H (21.3%), C⋯C（14.1%）和H⋯C/C⋯H（12.8%）相互作用。

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引用次数: 0

Crystal structure and Hirshfeld surface analysis of 1,3,3-trimethyl-2,6-diphenylpiperidin-4-yl 2-phenylprop-2-enoate 1,3,3-三甲基-2,6-二苯基-哌啶-4-基-2-苯基-2-烯酸酯的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 Epub Date: 2025-10-09 DOI: 10.1107/S2056989025008709

Aranganathan Ananthabharathi , Sekar Janarthanan , Mannathusamy Gopalakrishnan , Srinivasan Pazhamalai , Sivashanmugam Selvanayagam

The title compound is a multi-substituted piperidine derivative in which the piperidine ring adopts a chair conformation.

The title compound, C₂₉H₃₁NO₂, is a multi-substituted piperidine derivative in which the piperidine ring adopts a chair conformation. Intermolecular C—H⋯O hydrogen bonds as well as C—H⋯π interactions are observed in the crystal, leading to the formation of inversion dimers and chains, respectively. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute the most (70.5%) to the crystal packing.

标题化合物C29H31NO2是多取代哌啶衍生物，其哌啶环呈椅状构象。在晶体中观察到分子间的C-H⋯O氢键和C-H⋯π相互作用，分别导致倒置二聚体和链的形成。分子间相互作用被quantified，并使用Hirshfeld表面分析进行分析，揭示H⋯H相互作用对晶体堆积的贡献最大（70.5%）。

引用次数: 0

An orthorhombic polymorph of isavuconazole 异唑康唑的正交菱形多晶。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 Epub Date: 2025-10-17 DOI: 10.1107/S2056989025008886

Anna Ben , Lilianna Chęcińska

The crystal structure of a new orthorhombic polymorph of pure isavuconazole has been determined and and is compared with the known monoclinic form.

The title compound C₂₂H₁₇F₂N₅OS (systematic name: 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile), represents a new orthorhombic polymorph of isavuconazole. The two stereogenic centers adopt the R,R configuration. In the crystal structure of the orthorhombic form, a mono-periodic chain motif is formed by a strong O—H⋯N hydrogen bond, while three additional C—H⋯N interactions propagate these chains into a tri-periodic supramolecular network. A comparison with the previously reported monoclinic polymorph [Voronin et al. (2021#). CrystEngComm23, 8513] is provided, supported by Hirshfeld surface and energy framework analyses.

标题化合物C22H17F2N5OS(系统名称：4-{2-[（2R,3R)-3-（2,5-二氟苯基）-3-羟基-4-（1,2,4-三唑-1-基）丁-2-基]-1,3-噻唑-4-基}苯腈）是异戊康唑的一种新的邻菱型多晶化合物。两个立体中心采用R，R构型。在正交方阵形式的晶体结构中，单周期链基序由强O-H⋯N氢键形成，而三个额外的C-H⋯N相互作用将这些链传播成三周期超分子网络。与先前报道的单斜晶型的比较[Voronin et al.（2021▸）]。在Hirshfeld表面和能量框架分析的支持下，提供了CrystEngComm 23, 8513]。

引用次数: 0

Crystal structures of the silver iodide sulfates Ag3ISO4 and Ag4I2SO4 碘化银硫酸盐Ag3ISO4和Ag4I2SO4的晶体结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2025-11-01 Epub Date: 2025-10-31 DOI: 10.1107/S2056989025008898

Yuta Matsushima , Kento Uchida , Ryota Kawanago , Mizuki Yamamoto , Hisanori Yamane

The two compounds Ag₃ISO₄ and Ag₄I₂SO₄, comprising Ag and I atoms and SO₄ tetrahedra, exhibit characteristic silver arrangements, with Ag₃ISO₄ containing triangularly arranged Ag atoms in zigzag ladder chains along the a-axis direction and Ag₄I₂SO₄ featuring discrete Ag₄ clusters.

The crystal structures of two phases in the AgI–Ag₂SO₄ system, Ag₃ISO₄(AgI:Ag₂SO₄ = 1:1; systematic name: trisilver iodide sulfate), and Ag₄I₂SO₄ (AgI:Ag₂SO₄ = 2:1; systematic name: tetrasilver diiodide sulfate), were determined by single-crystal X-ray diffraction. The crystal structure model of Ag₃ISO₄ contains triangularly arranged Ag atoms in zigzag ladder chains extending parallel to the a axis. The Ag zigzag ladder chains alternate with rows of SO₄ groups, while iodine atoms are accommodated within the concavities of the zigzag ladders. The crystal structure of Ag₄I₂SO₄ was refined using a split-atom model for two of the four Ag sites. The disordered Ag sites are situated between the layers containing SO₄ groups parallel to the ac plane, whereas the Ag sites within the SO₄ layers are fully occupied and exhibit no disorder. The positional disorder of some of the Ag sites is considered to be associated with the moderate ionic conductivity of Ag₄I₂SO₄, approximately 10⁻³ S cm⁻¹ at room temperature. This is the first report describing the crystal structures of compounds containing Ag⁺, SO₄^2– and I⁻.

采用单晶x射线衍射法测定了Ag3ISO4（AgI:Ag2SO4 = 1:1，学名：三碘化银硫酸酯）和Ag4I2SO4 （AgI:Ag2SO4 = 2:1，学名：四碘化银硫酸酯）两相Ag3ISO4 -Ag2SO4体系的晶体结构。Ag3ISO4的晶体结构模型包含三角形排列的银原子，呈锯齿状阶梯链，平行于a轴延伸。Ag之字形阶梯链与一排排SO4基团交替排列，而碘原子则被安置在锯齿状阶梯的凹槽内。采用原子分裂模型对四个Ag位中的两个进行了细化。无序的Ag位位于与ac平面平行的含有SO4基团的层之间，而SO4层内的Ag位被完全占据，没有表现出无序。一些Ag位的位置紊乱被认为与Ag4I2SO4的中等离子电导率有关，在室温下约为10-3 S cm-1。本文首次报道了含Ag+、so2 -和I-化合物的晶体结构。

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引用次数: 0

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 Epub Date: 2025-10-31 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. 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 Epub Date: 2025-10-24 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 Epub Date: 2025-10-28 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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