Acta Crystallographica Section C Structural Chemistry最新文献_第5页

Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C₅H_xBr_y(SMe)_z}(PPh₃)(CO)₂]. 各种氰基硫醚 [Mn{C5HxBry(SMe)z}(PPh3)(CO)2]的合成、光谱和晶体学表征。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-05 DOI: 10.1107/S205322962400603X

Christian Klein-Hessling, Tobias Blockhaus, Karlheinz Sünkel

{"title":"Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C5HxBry(SMe)z}(PPh3)(CO)2].","authors":"Christian Klein-Hessling, Tobias Blockhaus, Karlheinz Sünkel","doi":"10.1107/S205322962400603X","DOIUrl":"10.1107/S205322962400603X","url":null,"abstract":"Starting from [Mn(C5H4Br)(PPh3)(CO)2] (1a), the cymantrenyl thioethers [Mn(C5H4SMe)(PPh3)(CO)2] (1b) and [Mn{C5H4-nBr(SMe)n}(PPh3)(CO)2] (n = 1 for compound 2, n = 2 for 3 and n = 3 for 4) were obtained, using either n-butyllithium (n-BuLi), lithium diisopropylamide (LDA) or lithium tetramethylpiperidide (LiTMP) as base, followed by electrophilic quenching with MeSSMe. Stepwise consecutive reaction of [Mn(C5Br5)(PPh3)(CO)2] with n-BuLi and MeSSMe led finally to [Mn{C5(SMe)5}(PPh3)(CO)2] (11), only the fifth complex to be reported containing a perthiolated cyclopentadienyl ring. The molecular and crystal structures of 1b, 3, 4 and 11 were determined and were studied for the occurrence of S...S and S...Br interactions. It turned out that although some interactions of this type occurred, they were of minor importance for the arrangement of the molecules in the crystal.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299206/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141533364","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

Crystal structure and characterization of monascin from the extracts of Monascus purpureus-fermented rice. 从紫云英发酵大米提取物中提取的单链蛋白的晶体结构和特征。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-19 DOI: 10.1107/S2053229624006788

Jia Yin Xu, Han Qing Li, Jian Ming Chen, Feng Zheng Chen

{"title":"Crystal structure and characterization of monascin from the extracts of Monascus purpureus-fermented rice.","authors":"Jia Yin Xu, Han Qing Li, Jian Ming Chen, Feng Zheng Chen","doi":"10.1107/S2053229624006788","DOIUrl":"10.1107/S2053229624006788","url":null,"abstract":"We present a novel solid form of monascin, an azaphilonoid derivative extracted from Monascus purpureus-fermented rice. The crystal structure, C21H26O5, was characterized by single-crystal X-ray diffraction and belongs to the orthorhombic space group P212121. To gain insight into the electronic properties of the short contacts in the crystalline state of monascin, we utilized the Experimental Library of Multipolar Atom Model 2 (ELMAM2) database to transfer the electron density of monascin in its crystalline state. Hirshfeld surface analysis, fingerprint analysis, electronic properties and energetic characterization reveal that intermolecular C-H...O hydrogen bonds play a crucial role in the noncovalent bonding interactions by connecting molecules into two- and three-dimensional networks. The molecular electrostatic potential (MEP) map of the monascin molecule demonstrates that negatively charged regions located at four O atoms are favoured binding sites for more positively charged amino acid residues during molecular recognition. In addition, powder X-ray diffraction confirms that no transformation occurs during the crystallization of monascin.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141722847","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 Hirshfeld surface analysis of two iHOFs based on CH...NC hydrogen bonding. 基于 CH...NC 氢键的两种 iHOF 的晶体结构和 Hirshfeld 表面分析。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-12 DOI: 10.1107/S2053229624005850

Qiaoqi Qin, Jiamin Liu, Xinyu Luan, Jianqiao Xu, Long Jiang

引用次数: 0

Na[GeF₅]·2HF: the first quarternary phase in the H-Na-Ge-F system. Na[GeF5]-2HF：H-Na-Ge-F 系统中的第一个四元相。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-10 DOI: 10.1107/S2053229624006338

Valentin Bockmair, Constantin Hoch, Irina Schusterbauer, Andreas J Kornath

引用次数: 0

A novel one-dimensional thiocyanate-bridged cobalt(III) complex: synthesis, crystal structure characterization and Hirshfeld surface analysis. 新型一维硫氰酸盐桥接钴(III)配合物：合成、晶体结构表征和 Hirshfeld 表面分析。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-10 DOI: 10.1107/S2053229624006375

Uttam Mandal, Corrado Rizzoli, Bikash Chakraborty, Debasis Bandyopadhyay, Santanu Mandal

{"title":"A novel one-dimensional thiocyanate-bridged cobalt(III) complex: synthesis, crystal structure characterization and Hirshfeld surface analysis.","authors":"Uttam Mandal, Corrado Rizzoli, Bikash Chakraborty, Debasis Bandyopadhyay, Santanu Mandal","doi":"10.1107/S2053229624006375","DOIUrl":"10.1107/S2053229624006375","url":null,"abstract":"A new one-dimensional thiocyanate-bridged cobalt(III) Schiff base complex, namely, catena-poly[[[4-bromo-2-((Z)-{[2-(thiophen-2-yl)ethyl]imino}methyl)phenolato-κ2N,O]cobalt(III)]-μ-thiocyanato-κ2N:S], [Co(SCN)(C13H11BrNOS)2]n or [Co(μ1,3-SCN)L2]n (1), where HL is 4-bromo-2-((Z)-{[2-(thiophene-2-yl)ethyl]imino}methyl)phenol, a bidentate Schiff base prepared from the condensation reaction of 5-bromosalicylaldehyde and 2-(thiophen-2-yl)ethylamine, has been synthesized by stirring Co(ClO4)2·6H2O, the Schiff base HL and ammonium thiocyanate (in a 1:2:1 molar ratio) in ethanol medium. The complex was characterized by FT-IR, electronic spectra and single-crystal X-ray diffraction (SC-XRD) studies. The SC-XRD data suggest that the compound crystallizes in the orthorhombic space group Pca21. The CoIII ion in 1 adopts a distorted octahedral geometry, the metal sites being six-coordinated by one thiocyanate N atom and one thiocyanate S atom in apical positions, and by two imine N atoms and two phenolate O atoms from two anionic L- ligands which form the basal plane. The thiocyanate ligand acts as a μ-1,3 bridge, joining neighbouring CoIII atoms and forming a uniform zigzag one-dimensional polymeric chain. The crystallographic data were also used in the Hirshfeld surface (HS) analysis, which aimed to investigate the nature and quantitative significance of any noncovalent intermolecular interactions inside the crystal lattice. The crystal void parameters have also been computed and show the molecules to be tightly packed.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141562394","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 of the cytotoxic macrocyclic trichothecene Isororidin A. 细胞毒性大环单端孢霉烯 Isororidin A 的晶体结构。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-10 DOI: 10.1107/S2053229624006144

Mostafa A Asmaey, Dimitris A Kalofolias, Maria Despoina Charavgi, Ismail R Abdel-Rahim, Evangelia D Chrysina, Dennis Abatis

引用次数: 0

Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate. JAK1/2 抑制剂 ruxolitinib 及其水合物和磷酸盐晶体结构的比较。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-24 DOI: 10.1107/S2053229624006740

Ziyu Peng, Long Ye

{"title":"Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate.","authors":"Ziyu Peng, Long Ye","doi":"10.1107/S2053229624006740","DOIUrl":"10.1107/S2053229624006740","url":null,"abstract":"Ruxolitinib {RUX; systematic name: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, C17H18N6} is an orally bioavailable JAK1/2 inhibitor approved for treating intermediate- or high-risk myelofibrosis (MF) and high-risk polycythemia vera (PV). Recent patents claim that RUX can exist in many different forms, information for which is important for the clinical utilization of RUX, especially for the formulation and bioavailability of the drug. But there has been no detailed study on its forms so far. Herein crystals of RUX and its dihydrate (RUX-2H; C17H18N6·2H2O) and phosphate (RUX-P; systematic name: 4-{1-[(1R)-2-cyano-1-cyclopentylethyl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-3-ium dihydrogen phosphate, C17H19N6+·H2PO4-) were prepared successfully and their structures studied in detail for the first time. Our study shows that the three crystals of RUX differ in the orientation of the pyrimidine ring relative to the pyrazole ring of the RUX molecule, and in their hydrogen-bond interactions. The water molecules in RUX-2H and the dihydrogen phosphate anion in RUX-P enrich the hydrogen-bond networks in these forms. The expected proton transfer occurs in RUX phosphate and the protonated N atom is engaged in a charge-assisted hydrogen bond with the counter-anion. Hydrogen-bonding interactions dominate in the crystal packing of the three forms. The detailed conformations and packing of the three forms were compared through the calculation of both Hirshfeld surfaces and fingerprint plots.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141756506","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

3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide. 3-[(苯并-1,3-二氧戊环-5-基)氨基]-4-甲氧基环丁烯-3-烯-1,2-二酮：抗霉菌方酰胺前体的多态性和孪生。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-05 DOI: 10.1107/S2053229624006211

Paul R Palme, Richard Goddard, Adrian Richter, Peter Imming, Rüdiger W Seidel

{"title":"3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide.","authors":"Paul R Palme, Richard Goddard, Adrian Richter, Peter Imming, Rüdiger W Seidel","doi":"10.1107/S2053229624006211","DOIUrl":"10.1107/S2053229624006211","url":null,"abstract":"The title compound, 3-[(benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione, C12H9NO5 (3), is a precursor to an antimycobacterial squaramide. Block-shaped crystals of a monoclinic form (3-I, space group P21/c, Z = 8, Z' = 2) and needle-shaped crystals of a triclinic form (3-II, space group P-1, Z = 4, Z' = 2) were found to crystallize concomitantly. In both crystal forms, R22(10) dimers assemble through N-H...O=C hydrogen bonds. These dimers are formed from crystallographically unique molecules in 3-I, but exhibit crystallographic Ci symmetry in 3-II. Twinning by pseudomerohedry was encountered in the crystals of 3-II. The conformations of 3 in the solid forms 3-I and 3-II are different from one another but are similar for the unique molecules in each polymorph. Density functional theory (DFT) calculations on the free molecule of 3 indicate that a nearly planar conformation is preferred.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299207/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141533362","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

Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid. 利用共晶体作为研究非结晶分子的工具：(E)-N-(3,4-二氟苯基)-1-(吡啶-4-基)甲亚胺和乙酸的 1:1 共晶体的晶体结构、Hirshfeld 表面分析和计算研究。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-05 DOI: 10.1107/S2053229624005187

Addi Dana Sánchez-Pacheco, Eduardo H Huerta, Josué Benjamín Espinosa-Camargo, Evelyn Valeria Rodríguez-Nájera, Diego Martínez-Otero, Simón Hernández-Ortega, Jesús Valdés-Martínez

{"title":"Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid.","authors":"Addi Dana Sánchez-Pacheco, Eduardo H Huerta, Josué Benjamín Espinosa-Camargo, Evelyn Valeria Rodríguez-Nájera, Diego Martínez-Otero, Simón Hernández-Ortega, Jesús Valdés-Martínez","doi":"10.1107/S2053229624005187","DOIUrl":"10.1107/S2053229624005187","url":null,"abstract":"Using a 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine with acetic acid, C12H8F2N2·C2H4O2, we investigate the influence of F atoms introduced to the aromatic ring on promoting π-π interactions. The cocrystal crystallizes in the triclinic space group P1. Through crystallographic analysis and computational studies, we reveal the molecular arrangement within this cocrystal, demonstrating the presence of hydrogen bonding between the acetic acid molecule and the pyridyl group, along with π-π interactions between the aromatic rings. Our findings highlight the importance of F atoms in promoting π-π interactions without necessitating full halogenation of the aromatic ring.","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299205/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141533365","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

The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies. 硫脲与重氮衍生物共晶体中分叉氢键的模式：实验和量子理论研究。

IF 0.7 4区化学

Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-08-01 Epub Date: 2024-07-19 DOI: 10.1107/S2053229624006259

Kinga Wzgarda-Raj, Adrian Olszewski, Marcin Palusiak

引用次数: 0