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Molbank, Volume 2024, Issue 2 (June 2024) – 9 articles

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7 pages, 4214 KiB  
Communication
The Synthesis and Structure of Scandium Dichloride of Sterically Demanding Aminopyridinato Ligands
by Sadaf Qayyum
Molbank 2024, 2024(2), M1805; https://doi.org/10.3390/M1805 - 10 Apr 2024
Viewed by 253
Abstract
The reaction of the potassium salt of (2,6-diisopropylphenyl)-[6-(2,4,6-triisopropylphenyl)-pyridine-2-yl]-amine (Ap*H) with the equimolar ratio of [ScCl3] in tetrahydrofuran (thf) resulted in the mononuclear mono(aminopyridinato) scandium dichloride complex [Ap*ScCl2(thf)2]. An X-ray analysis showed the title compound to be monomeric. [...] Read more.
The reaction of the potassium salt of (2,6-diisopropylphenyl)-[6-(2,4,6-triisopropylphenyl)-pyridine-2-yl]-amine (Ap*H) with the equimolar ratio of [ScCl3] in tetrahydrofuran (thf) resulted in the mononuclear mono(aminopyridinato) scandium dichloride complex [Ap*ScCl2(thf)2]. An X-ray analysis showed the title compound to be monomeric. The compound [C40H59Cl2N2O2Sc] crystallized in the monoclinic space group, P21/n, and possessed the following cell parameters: a  =  12.4441(8) b  =  22.9975(10) c  =  13.9971(8) Å, β  =  92.297(5)°, V  =  4002.5(4) A3, and Z  =  4. Hirshfeld analyses show that H…H (91.1%), H…C/C…H (5.0%), and H…Cl/Cl…H (3.9%) are the contributing interactions in the solid-state structure. The compound was further characterized by NMR spectroscopy, and its purity was confirmed by elemental analysis. Full article
(This article belongs to the Section Structure Determination)
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6 pages, 382 KiB  
Short Note
1,2-Dibenzoylthiosemicarbazide
by Burcă Ion, Badea Valentin, Todea Anamaria and Bercean Vasile-Nicolae
Molbank 2024, 2024(2), M1804; https://doi.org/10.3390/M1804 - 09 Apr 2024
Viewed by 178
Abstract
When 1-benzoylthiosemicarbazide (2) or thiosemicarbazide (1) were treated with benzoyl chloride in a basic medium, a mixture of two compounds was obtained: 1,2-dibenzoylthiosemicarbazide (3) and 1,4-dibenzoylthiosemicarbazide (4). To determine the structure of the novel compounds, [...] Read more.
When 1-benzoylthiosemicarbazide (2) or thiosemicarbazide (1) were treated with benzoyl chloride in a basic medium, a mixture of two compounds was obtained: 1,2-dibenzoylthiosemicarbazide (3) and 1,4-dibenzoylthiosemicarbazide (4). To determine the structure of the novel compounds, 2D NMR spectroscopy techniques such as 1H-13C and 1H-15N were employed. Full article
(This article belongs to the Collection Molecules from Side Reactions)
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6 pages, 2425 KiB  
Short Note
Benzo[d][1,2,3]oxadithiole 2-Oxide
by R. Alan Aitken, David B. Cordes, Arun Goyal and Aidan P. McKay
Molbank 2024, 2024(2), M1803; https://doi.org/10.3390/M1803 - 07 Apr 2024
Viewed by 278
Abstract
A simplified synthesis of the title compound is reported and its 1H and 13C NMR data are fully assigned including determination of H–H and C–H coupling constants. Its X-ray structure has been determined for the first time. NMR data are also [...] Read more.
A simplified synthesis of the title compound is reported and its 1H and 13C NMR data are fully assigned including determination of H–H and C–H coupling constants. Its X-ray structure has been determined for the first time. NMR data are also presented for the oxygen analogue. Full article
(This article belongs to the Section Structure Determination)
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5 pages, 620 KiB  
Short Note
N-(3-chlorophenethyl)-4-nitrobenzamide
by Diyana Dimitrova, Stanimir Manolov, Dimitar Bojilov, Iliyan Ivanov and Paraskev Nedialkov
Molbank 2024, 2024(2), M1802; https://doi.org/10.3390/M1802 - 01 Apr 2024
Viewed by 936
Abstract
Herein, we report the synthesis of N-(3-chlorophenethyl)-4-nitrobenzamide in the reaction between 2-(3-chlorophenyl)ethan-1-amine and 4-nitrobenzoyl chloride. The newly obtained bio-functional hybrid molecule was fully characterized via 1H, 13C NMR, UV, and mass spectral data. Full article
(This article belongs to the Section Structure Determination)
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6 pages, 1182 KiB  
Short Note
1,4-Diiodotetrafluorobenzene 3,5-di-(pyridin-4-yl)-1,2,4-thiadiazole <1/1>
by Enrico Podda, Anna Pintus, Vito Lippolis, Francesco Isaia, Alexandra M. Z. Slawin, Cameron L. Carpenter-Warren, John Derek Woollins and Maria Carla Aragoni
Molbank 2024, 2024(2), M1801; https://doi.org/10.3390/M1801 - 01 Apr 2024
Viewed by 303
Abstract
The reactivity of 3,5-di-(pyridin-4-yl)-1,2,4-thiadiazole (L1) with 1,4-diiodotetrafluorobenzene (1,4-DITFB) was explored and the halogen-bonded 1:1 co-crystal (1) was successfully isolated and structurally characterized. Full article
(This article belongs to the Section Structure Determination)
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9 pages, 1518 KiB  
Short Note
(2R,4aS,6aS,12bR,14aS,14bR)-N-(2-(2-(2-(2-Azidoethoxy)ethoxy)ethoxy)ethyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxamide
by Guo Yuzhu, Margrate Anyanwu, Xiao Yang, Ren Zimo, Alessandra Gianoncelli, Giovanni Ribaudo and Paolo Coghi
Molbank 2024, 2024(2), M1800; https://doi.org/10.3390/M1800 - 01 Apr 2024
Viewed by 327
Abstract
In this report, we discuss the synthesis of a compound obtained from the derivatization of the natural compound celastrol. This derivative is connected to PEG azide moiety through an amide linkage. The linkage was achieved through the activation of the carboxylic acid using [...] Read more.
In this report, we discuss the synthesis of a compound obtained from the derivatization of the natural compound celastrol. This derivative is connected to PEG azide moiety through an amide linkage. The linkage was achieved through the activation of the carboxylic acid using HOBt/EDC. The compound was fully characterized by proton (1H), carbon-13 (13C), heteronuclear single quantum coherence (HSQC), correlation spectroscopy (1H-1H-COSY), and distortionless enhancement by polarization transfer (DEPT) NMR. Ultraviolet (UV), Fourier-transform infrared (FTIR), and high-resolution mass spectrometry (HRMS) were also adopted. Computational investigations were conducted to forecast the binding mode between the synthesized compound and sarco-endoplasmic reticulum (SR) Ca2+ transport ATPase (SERCA), a known target for the development of novel therapeutics for rheumatoid arthritis. Additionally, the drug-likeness of the synthesized compound was assessed by predicting its pharmacokinetic properties. Full article
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5 pages, 809 KiB  
Short Note
(1RS,3SR)-1-(4-Methylbenzyl)-7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-one
by Gleb D. Titov and Nikolai V. Rostovskii
Molbank 2024, 2024(2), M1799; https://doi.org/10.3390/M1799 - 01 Apr 2024
Viewed by 361
Abstract
The previously unknown cyclopropane spiro-fused with isoxazol-5-one ((1RS,3SR)-1-(4-methylbenzyl)-7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-one) was synthesized from benzylideneisoxazol-5-one in 34% yield via double methylene transfer from diazomethane. The structure of the compound was established based on 1H, 13C, and 2D NMR spectroscopy and [...] Read more.
The previously unknown cyclopropane spiro-fused with isoxazol-5-one ((1RS,3SR)-1-(4-methylbenzyl)-7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-en-4-one) was synthesized from benzylideneisoxazol-5-one in 34% yield via double methylene transfer from diazomethane. The structure of the compound was established based on 1H, 13C, and 2D NMR spectroscopy and high-resolution mass spectrometry, and confirmed by X-ray diffraction analysis. Full article
(This article belongs to the Section Organic Synthesis)
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7 pages, 1236 KiB  
Short Note
(E)-1-(4-Methoxyphenyl)-5-methyl-4-(1-phenyl-4-((2-(2,4,6-trichlorophenyl)hydrazineylidene)methyl)-1H-pyrazol-3-yl)-1H-1,2,3-triazole
by Bakr F. Abdel-Wahab, Hanan A. Mohamed, Benson M. Kariuki and Gamal A. El-Hiti
Molbank 2024, 2024(2), M1798; https://doi.org/10.3390/M1798 - 28 Mar 2024
Viewed by 389
Abstract
The reaction of equimolar quantities of 3-(1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde and (2,4,6-trichlorophenyl)hydrazine in ethanol containing concentrated hydrochloric acid (0.2 mL; 37%) as a catalyst under reflux for 2 h yielded 1-(1-(benzofuran-2-yl)ethylidene)-2-(2,4,6-trichlorophenyl)hydrazine. The crude produced was purified by crystallization using dimethylformamide to provide [...] Read more.
The reaction of equimolar quantities of 3-(1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde and (2,4,6-trichlorophenyl)hydrazine in ethanol containing concentrated hydrochloric acid (0.2 mL; 37%) as a catalyst under reflux for 2 h yielded 1-(1-(benzofuran-2-yl)ethylidene)-2-(2,4,6-trichlorophenyl)hydrazine. The crude produced was purified by crystallization using dimethylformamide to provide the title heterocycle in a 95% yield. The structure of the newly synthesized heterocycle was confirmed through X-ray diffraction and spectral analyses. Full article
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9 pages, 1429 KiB  
Communication
Aza-Diphosphido-Bridged Di-Iron Complexes Related to the [FeFe]-Hydrogenases
by Pankaj Das, Catherine Elleouet, François Y. Pétillon and Philippe Schollhammer
Molbank 2024, 2024(2), M1797; https://doi.org/10.3390/M1797 - 25 Mar 2024
Viewed by 422
Abstract
The reaction of the dianionic species [Fe2(CO)6(μ-PPh)2]2− with tBuN(CH2Cl)2 gives the di-iron carbonyl aza-diphosphido-bridged complex [Fe2(CO)6(µ-{P(Ph)CH2}2NtBu)] (1 [...] Read more.
The reaction of the dianionic species [Fe2(CO)6(μ-PPh)2]2− with tBuN(CH2Cl)2 gives the di-iron carbonyl aza-diphosphido-bridged complex [Fe2(CO)6(µ-{P(Ph)CH2}2NtBu)] (1). Attempts to prepare 1 by click-chemistry by reacting [Fe2(CO)6(μ-PHPh)2] with CH2O and tBuNH2 afforded a bis-phosphido compound [Fe2(CO)6(µ-P(Ph)CH2NHtBu)2] (2) which exists as two, syn and anti, isolable isomers depending on the relative orientation of the groups carried by the phosphorus atoms. In the presence of HBF4.Et2O, in dichloromethane, 1 leads to the stabilized ammonium species [Fe2(CO)6(µ-{P(Ph)CH2}2NHtBu)](BF4) (3). The derivatives 13 were characterized by IR and 1H, 31P-{1H} NMR spectroscopies. Their structures in a solid state were determined by X-ray diffraction analyses, which accord with their spectroscopic characteristics. Full article
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