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Synthesis, Structure, Hirshfeld Surface Analysis, Non-Covalent Interaction, and In Silico Studies of 4-Hydroxy-1-[(4-Nitrophenyl)Sulfonyl]Pyrrolidine-2-Carboxyllic Acid [0.03%] 4-羟基-1-[[4-硝基苯基]磺酰基]吡咯烷-2-甲酸的合成、结构、Hirshfeld面分析、非共价相互作用及计算机辅助药物设计研究
David Izuchukwu Ugwu,Florence Uchenna Eze,Chigozie Julius Ezeorah et al. David Izuchukwu Ugwu et al.
The new compound 4-hydroxy-1-[(4-nitrophenyl)sulfonyl]pyrrolidine-2-carboxyllic acid was obtained by the reaction of 4-hydroxyproline with 4-nitrobenzenesulfonyl chloride. The compound was characterized using single crystal X-ray diffractio...
Crystal Structure Analysis of 4-Oxo, 4-hydroxy- and 4-alkyl-7-bromopyrazolo[5,1- c][1,2,4]triazines [0.03%]
Sergey M Ivanov,Denis S Koltun Sergey M Ivanov
The crystal structures of 8-R1-7-bromo-3-tert-butyl-1-R2-pyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones 1a-c, 2a,c (R1 = CN, CO2Et, NO2, R2 = H, 1:1 and 3:1 solvates with DMSO; R1 = CN, CO2Et, R2 = CH2Boc), 8-R1-7-bromo-3-tert-butyl-1-R2-1,4-dihy...
Identification of seven-coordinate LnIII ions in a LnIII[15-MCFe III N(shi)-5](OAc)2Cl species crystallized from methanol and pyridine [0.03%] 由甲醇和.py啶结晶的LnIII[15-MCFeIII N(shi)-5](OAc)2Cl化合物中的七配位的LnIII离子的鉴定
Elizabeth S Biros,Cassandra L Ward,Matthew J Allen et al. Elizabeth S Biros et al.
The title metallacrown (MC) complexes LnIII[15-MCFeIIIN(shi)-5](OAc)2CI(C5H5N)6 (Ln1), where OAc- is acetate, shi3- is salicylhydroximate, and Ln = Gd and Dy, were synthesized via a self-assembly reaction in methanol and pyridine. Single cr...
A Dual Approach on Experimental, Theoretical Insight of Structural Elucidation, Hirshfeld Surface Analysis, Optical and Electrochemical Properties of Acyl Thiourea-Ethynyl Hybrid Derivatives [0.03%] 酰基硫脲乙炔基杂化衍生物的实验、结构阐明的理论见解、Hirshfeld表面分析、光学和电化学性质的双重方法
Adibah Izzati Daud,Wan M Khairul,Suhana Arshad et al. Adibah Izzati Daud et al.
Hybrid moieties of ethynylated-thiourea, Th1 and Th2 have been synthesised via the addition reaction between ethynyl derivatives and 4-tert-butylbenzoyl isothiocyanate in acetone, and were characterised by selected spectroscopic methods (i....
Heterometallic Copper-Vanadium Compounds: Crystal Structures of Polymers [Cu(im)4(V2O4(mand)2)] n and [Cu(im)4(V2O4((S)- mand)2)] n ·2 n H2O (im = imidazole, mand = mandelato2-) [0.03%]
Mária Šimuneková,Peter Schwendt,Róbert Gyepes et al. Mária Šimuneková et al.
Abstract: Two new 1D polymeric heterometallic copper-vanadium compounds were prepared. The polymers are constructed from [Cu(im)4]2+ cations that are coordinated to two terminal oxido ligands of [V2O4(mand)2]2- anions. Th...
Crystal and Molecular Structure of Dichloro(ethylenediamine)gold(III) Nitrate: [Au(NH2CH2CH2NH2)Cl2]NO3 [0.03%] 硝酸二氯（乙二胺）金（III）的晶体和分子结构：[Au（NH2CH2CH2NH2）Cl2]NO3
D Michelle Motley,Judith A Walmsley,Julio Zukerman-Schpector et al. D Michelle Motley et al.
The gold(III) atom in [Au(NH2CH2CH2NH2) Cl2]NO3 is chelated by the ethylenediamine (en) ligand and the approximately square planar geometry is completed by two chloride atoms. Weak Au⋯O and Au⋯Cl contacts are noted above and below the squ...
Gary S Nichol,Ruben Vardanyan,Victor J Hruby Gary S Nichol
As part of a study into new Fentanyl-derived opioid compounds with potent analgesic activity and reduced side effects the starting material title compound, C14H21N3O (1), was synthesized and characterized by NMR spectroscopy and single-crys...
Kejia Ding,Sergey M Dibrov,Thomas Hermann Kejia Ding
The preparation and crystal structure of 8-chloro-1H-pyrrolo[2,3-b]phenazine 5-oxide (1) are described. Compound 1 formed dark purple crystals from deeply colored solution in methanol. Crystal plates were in the triclinic system, P-1 space ...
Crystal structure of a benzimidazole hepatitis C virus inhibitor free and in complex with the viral RNA target [0.03%]
Sergey M Dibrov,Matthew A Parker,B Mikael Bergdahl et al. Sergey M Dibrov et al.
The crystal structure of 8-((dimethylamino)methyl)-1-(3-(dimethylamino)propyl)-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine (1), an inhibitor of the hepatitis C virus internal ribosome entry site, is described and compared to the struc...
Structural and Spectral Analyses of 2-[(2-Benzothiazolylmethyl)thio]-benzenamine and 2-[(2-Benzothiazolylmethyl)thio]-benzenamine hydrobromide [0.03%]
Dustin W Demoin,Charles L Barnes,Timothy J Hoffman et al. Dustin W Demoin et al.
2-[2-benzothiazoylmethyl)thio]-benzenamine, which was first reported in 1898, was isolated from the reaction of bromoacetyl bromide and 2-aminothiophenol [1]. The product crystallized from an aqueous methanol solution of the reaction mixtur...