Acta Crystallographica Section C Structural Chemistry最新文献_第8页

Proton tautomerism and stereoisomerism in 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies. 5-[（二甲基氨基）亚甲基]-4-[3/4-（三氟甲基苯基）氨基]-1,3-噻唑-2（5H）-酮的质子互变异构和立体异构：合成、晶体结构和光谱研究。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-11-01 Epub Date: 2023-10-24 DOI: 10.1107/S2053229623009087

Andrii Pyrih, Andrzej Łapiński, Sylwia Zięba, Adam Mizera, Roman Lesyk, Andrzej K Gzella, Mariusz Jaskolski

{"title":"Proton tautomerism and stereoisomerism in 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies.","authors":"Andrii Pyrih, Andrzej Łapiński, Sylwia Zięba, Adam Mizera, Roman Lesyk, Andrzej K Gzella, Mariusz Jaskolski","doi":"10.1107/S2053229623009087","DOIUrl":"10.1107/S2053229623009087","url":null,"abstract":"5-[(Dimethylamino)methylidene]-4-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-2(5H)-one and the [4-(trifluoromethyl)phenyl]amino derivative, both C13H12F3N3OS, with the trifluoromethyl group substituted at the arene ring at the meta and para positions, were synthesized to study the structural changes associated with proton tautomerism of the amidine system. The studied compounds were found to be in the amine tautomeric form in both the solid and the liquid (dimethyl sulfoxide solutions) phase. In both isomers, the [(trifluoromethyl)phenyl]amino residue assumes a synperiplanar conformation with respect to the thiazolone system, while the 5-[(dimethylamino)methylidene] residue adopts the Z configuration. Density functional theory (DFT) calculations correctly predicted that the synperiplanar arrangement is favoured in both isomers. In the crystal, the whole independent molecule of the para compound is disordered over two alternative positions, with occupancy factors of 0.926 (3) and 0.074 (3).","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49688250","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","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 synthesis of the bis(anthracene)dicuprate dianion as the dipotassium salt, [K(tetrahydrofuran)₂]₂[{Cu(9,10-η²-anthracene)}₂], the first anionic arene complex of copper. 铜的第一个阴离子芳烃配合物[K（四氢呋喃）2]2{Cu（9，10-η2-蒽）}2]的晶体结构和合成。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-11-01 Epub Date: 2023-10-03 DOI: 10.1107/S2053229623008367

Victor G Young, William W Brennessel, John E Ellis

{"title":"Crystal structure and synthesis of the bis(anthracene)dicuprate dianion as the dipotassium salt, [K(tetrahydrofuran)2]2[{Cu(9,10-η2-anthracene)}2], the first anionic arene complex of copper.","authors":"Victor G Young, William W Brennessel, John E Ellis","doi":"10.1107/S2053229623008367","DOIUrl":"10.1107/S2053229623008367","url":null,"abstract":"Reactions of (tricyclohexylphosphane)copper(I) chloride with two equivalents of potassium anthracene (KAn) in tetrahydrofuran (THF) at 200 K provides air-sensitive but thermally stable (at 293 K) solutions from which yellow crystalline blocks of bis[bis(tetrahydrofuran-κO)potassium] bis(μ-anthracene-κ2C9:C10)dicopper, [K(THF)2]2[{Cu(9,10-η2-C14H10)}2] or [K(C4H8O)2]2[Cu2(C14H10)2], 1, were isolated in about 50% yield. Single-crystal X-ray crystallographic analysis of 1 confirmed the presence of the first known (arene)cuprate. Also, unlike all previously known homoleptic (anthracene)metallates of d-block elements, which contain metals coordinated only to terminal rings, the organocuprate unit in 1 contains copper bound to the 9,10-carbons of the central ring of anthracene. No other d- or f-block metal is known to afford an anthracene or other aromatic hydrocarbon complex having the architecture of organodicuprate 1.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10625718/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41099892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-11-01 Epub Date: 2023-10-17 DOI: 10.1107/S2053229623008860

Rayko Simura, Yamato Suzuki, Hisanori Yamane

{"title":"Perovskite-related structures of Ba2YAlO5 and the β and α phases of Ba6Y2Al4O15 containing AlO4 tetrahedra.","authors":"Rayko Simura, Yamato Suzuki, Hisanori Yamane","doi":"10.1107/S2053229623008860","DOIUrl":"10.1107/S2053229623008860","url":null,"abstract":"Single crystals of Ba2YAlO5 and of the α and β phases of Ba6Y2Al4O15 suitable for X-ray structure analysis were obtained via grain growth of polycrystalline samples prepared by solid-state reactions. Ba2YAlO5 was found to have a monoclinic crystal structure, with lattice parameters a = 7.2333 (7), b = 6.0254 (5), c = 7.4294 (7) Å and β = 117.249 (3)°, and to belong to the space group P21/m, while α-Ba6Y2Al4O15 was determined to be monoclinic, with a = 5.9019 (2), b = 7.8744 (3), c = 9.6538 (3) Å and β = 107.7940 (10)°, and the space group Pm, and β-Ba6Y2Al4O15 was found to be monoclinic, with a = 7.8310 (2), b = 5.8990 (2), c = 18.3344 (6) Å and β = 91.6065 (11)°, and the space group P2/c. In each of these compounds, BO6 octahedra in ABO3 perovskite-type structures were replaced by AlO4 tetrahedra and YO6 octahedra. Polycrystalline samples in which some Y atoms were replaced with Eu exhibited orange-red luminescence in the range 580-730 nm in response to exposure to radiation having a wavelength of approximately 250 nm.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41231556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystallographic, spectroscopic and thermal studies of 1-(4-bromophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl-1H-pyrazole. 1-（4-溴苯基）-5-（2,5-二甲基-1H-吡咯-1-基）-3-甲基-1H-吡唑的晶体学、光谱和热学研究。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-11-01 Epub Date: 2023-10-24 DOI: 10.1107/S2053229623009221

Erika Moreno-Suárez, Rafael Avila-Acosta, Karen Sánchez-Ramírez, Juan Carlos Castillo, Mario A Macías

引用次数: 0

Mythical compounds. 神话化合物。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-11-01 Epub Date: 2023-10-24 DOI: 10.1107/S205322962300791X

Phillip E Fanwick

引用次数: 0

Pathological crystal structures. 病理性晶体结构。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-11-01 Epub Date: 2023-10-24 DOI: 10.1107/S2053229623007088

Kenneth N Raymond, Gregory S Girolami

引用次数: 0

Two new bismuth salts with succinic acid: synthesis, structural, spectroscopic and thermal characterization. 两种新的琥珀酸铋盐：合成、结构、光谱和热表征。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-10-01 Epub Date: 2023-09-21 DOI: 10.1107/S2053229623008124

Evgeniya V Timakova, Liubov I Afonina, Tatiana N Drebushchak, Boris A Zakharov

{"title":"Two new bismuth salts with succinic acid: synthesis, structural, spectroscopic and thermal characterization.","authors":"Evgeniya V Timakova, Liubov I Afonina, Tatiana N Drebushchak, Boris A Zakharov","doi":"10.1107/S2053229623008124","DOIUrl":"https://doi.org/10.1107/S2053229623008124","url":null,"abstract":"Two novel bismuth succinate hydrates, namely, poly[[diaqua(μ3-butane-1,4-dicarboxylato)hemi(μ-butane-1,4-dicarboxylato)bismuth] monohydrate], {[Bi(C4H4O4)1.5(H2O)2]·H2O}n (1), and poly[[μ-aqua-aqua(μ3-butane-1,4-dicarboxylato)(μ-butane-1,4-dicarboxylato)-μ-oxido-dibismuth] monohydrate], {[Bi2(C4H4O4)2O(H2O)2]·H2O}n (2), have been synthesized. Their crystal structures were determined by single-crystal X-ray diffraction and the compounds were characterized by IR and Raman spectroscopy, powder X-ray diffraction and thermal analysis. The crystal structure analysis revealed that the compounds are coordination polymers, with 1 having a two-dimensional layered structure and 2 displaying a three-dimensional (3D) framework. Fully deprotonated succinate anions (C4H4O42-) in two different conformations (trans and gauche) are included in their composition. The Bi3+ cations are surrounded by O atoms from the carboxylate groups of succinate anions and aqua ligands. BiO9 coordination polyhedra in 1 are connected in pairs by edges. These pairs are bound together by bridging succinate ligands to form layers. Bismuth coordination polyhedra of two different types (BiO9 and BiO7) in 2 are connected by edges to form infinite ribbons. Ribbons of polyhedra with bridging succinate ligands form a 3D polymeric structure.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41097557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

From liquid to crystal via mechanochemical grinding: unique host-guest (HOF) cocrystal. 通过机械化学研磨从液体到晶体：独特的主客体（HOF）共晶。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-10-01 Epub Date: 2023-09-04 DOI: 10.1107/S2053229623007519

Shubham Som, Avantika Hasija, Deepak Chopra

{"title":"From liquid to crystal via mechanochemical grinding: unique host-guest (HOF) cocrystal.","authors":"Shubham Som, Avantika Hasija, Deepak Chopra","doi":"10.1107/S2053229623007519","DOIUrl":"https://doi.org/10.1107/S2053229623007519","url":null,"abstract":"Mechanochemical synthesis via grinding of trimesic acid (TA, C9H6O6) and 4-chlorophenyl diphenyl phosphate (4CDP, C18H14ClO4P) (liquid at room temperature) in a 1:1 ratio resulted in the formation of an inclusion type of cocrystal. The crystallization of this phase via slow evaporation at low temperature (276-277 K) from methanol resulted in a rare `stairstep morphology' during the process of crystal growth. This morphology was not observed after crystallization of the compound from other solvents like toluene, dichloromethane, acetone, hexane and isooctane, and hence this was characteristically observed in methanol only. The characterization from single-crystal X-ray diffraction revealed the formation of a cocrystal with five molecules of TA and two molecules of 4CDP in the asymmetric unit. The trimesic acid molecules form hydrogen-bonded dimers resulting in hexagonal rings, and these rings are stacked through π-π intermolecular interactions to make a hexagonal honeycomb-like structure. The phosphate molecules, 4CDP, were found to be trapped as guests in these hexagonal channels. The similarity in the packing of trimesic acid is compared in the cocrystal and the free acid quantitatively via Xpac analysis, which establishes the relationship of a `2D supramolecular construct' between them. This signifies a unique type of arrangement in which the voids created by the trimesic acid moiety do not undergo distortion by the inclusion of the guest molecules. The quantitative analysis of the intermolecular interactions using Hirshfeld surfaces and fingerprint plots deciphers the role of both strong O-H...O hydrogen bonds and weak intermolecular interactions in the crystal packing.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41101153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, structures and properties of two donor-acceptor acridone-based compounds. 两种给受体吖啶酮基化合物的合成、结构和性能。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-10-01 Epub Date: 2023-09-21 DOI: 10.1107/S2053229623007994

Ziqiang Chen, Gaojie Xin, Penglian Gao, Yingying Jin

{"title":"Synthesis, structures and properties of two donor-acceptor acridone-based compounds.","authors":"Ziqiang Chen, Gaojie Xin, Penglian Gao, Yingying Jin","doi":"10.1107/S2053229623007994","DOIUrl":"https://doi.org/10.1107/S2053229623007994","url":null,"abstract":"Two donor-acceptor acridone-based compounds, namely, 2-{10-[4-(diphenylamino)phenyl]acridin-9-ylidene}malononitrile (TPA-AD-DCN), C34H22N4, and 2-{10-[4-(9H-carbazol-9-yl)phenyl]acridin-9-ylidene}malononitrile (CzPh-AD-DCN), C34H20N4, have been synthesized in high yield and their structures determined. TPA-AD-DCN and CzPh-AD-DCN crystallized in the centrosymmetric space groups P-1 and P21/c, respectively. Both molecules adopt a `butterfly-like' configuration of the common part of the structure and differences occur within the substituents on the acridine N atom. A Hirshfeld surface analysis showed that the H...H and C...H/H...C contacts constitute a high percentage of the intermolecular interactions. The optical and electrochemical properties, as well as theoretical calculations, of TPA-AD-DCN and CzPh-AD-DCN support the structural characterization of these materials. As crystallization-induced emission materials, TPA-AD-DCN and CzPh-AD-DCN are anticipated to be of potential use in the construction of promising optoelectronic materials.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41106545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A structural comparison of salt forms of dopamine with the structures of other phenylethylamines. 多巴胺的盐形式与其他苯乙胺结构的结构比较。

IF 0.8 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2023-10-01 Epub Date: 2023-09-11 DOI: 10.1107/S2053229623007696

Alan R Kennedy, Laura Cruickshank, Pamela Maher, Zoe McKinnon

{"title":"A structural comparison of salt forms of dopamine with the structures of other phenylethylamines.","authors":"Alan R Kennedy, Laura Cruickshank, Pamela Maher, Zoe McKinnon","doi":"10.1107/S2053229623007696","DOIUrl":"10.1107/S2053229623007696","url":null,"abstract":"The structures of four salt forms of dopamine are reported. These are dopamine [2-(3,4-dihydroxyphenyl)ethan-1-aminium] benzoate, C8H12NO2+·C7H5O2-, I, dopamine 4-nitrobenzoate, C8H12NO2+·C7H4NO4-, II, dopamine ethanedisulfonate, 2C8H12NO2+·C2H4O6S22-, III, and dopamine 4-hydroxybenzenesulfonate monohydrate, C8H12NO2+·C6H5O4S-·H2O, IV. In all four structures, the dopamine cation adopts an extended conformation. Intermolecular interaction motifs that are common in the salt forms of tyramine can be found in related dopamine structures, but hydrogen bonding in the dopamine structures appear to be more variable and less predictable than for tyramine. Packing analysis discovered three dopamine-containing groups of structures that can be described as isostructural with regards to the cation positions. Two of these groups contain both dopamine and tyramine species, and one of these is also highly variable in other ways too, containing anhydrous and hydrated forms, different anion types and ionized and neutral phenylethylamine species. As such, the group illustrates that packing behaviour can be robust and similar even where intermolecular interactions such as hydrogen bonds are very different.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10551880/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10636210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0