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tert-Butyl N-Hydroxycarbamate (N-Boc-Hydroxylamine) n -羟基氨基甲酸叔丁酯(N-Boc-Hydroxylamine)
Molbank Pub Date : 2023-09-18 DOI: 10.3390/m1728
R. Alan Aitken, David B. Cordes, Aidan P. McKay, Dheirya K. Sonecha
{"title":"tert-Butyl N-Hydroxycarbamate (N-Boc-Hydroxylamine)","authors":"R. Alan Aitken, David B. Cordes, Aidan P. McKay, Dheirya K. Sonecha","doi":"10.3390/m1728","DOIUrl":"https://doi.org/10.3390/m1728","url":null,"abstract":"The X-ray structure of the title compound has been determined for the first time. This features ribbons formed by two parallel chains of molecules joined by C=O···H–N hydrogen bonding, which are then cross-linked by C=O···H–O hydrogen bonds. The structure is compared to those of closely related compounds.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"220 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135206239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
trans-3-Benzyloxycarbonylamino-1-methyl-3-(methylcarbamoyl)azetidine-1-oxide (trans-3-Benzyloxycarbonylamino-1-methyl-3) - methylcarbamoyl azetidine-1-oxide
Molbank Pub Date : 2023-09-15 DOI: 10.3390/m1726
Dayi Liu, Régis Guillot, Sylvie Robin, David J. Aitken
{"title":"trans-3-Benzyloxycarbonylamino-1-methyl-3-(methylcarbamoyl)azetidine-1-oxide","authors":"Dayi Liu, Régis Guillot, Sylvie Robin, David J. Aitken","doi":"10.3390/m1726","DOIUrl":"https://doi.org/10.3390/m1726","url":null,"abstract":"trans-3-Benzyloxycarbonylamino-1-methyl-3-(methylcarbamoyl)azetidine-1-oxide was prepared by stereoselective oxidation of the corresponding azetidine precursor. The stable molecule was characterized in a low-polarity solution by IR, 1H-NMR and 13C-NMR, and in the solid state as a co-crystal with water by X-Ray diffraction. The N-oxide function made a strong intramolecular 7-membered ring hydrogen bond with the methyl amide NH in solution and formed an intermolecular H-bond with the carbamate NH in a neighboring molecule in the solid state.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135439641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
[6-(Furan-2-yl)-2,2′-bipyridine]bis(triphenylphosphine) Copper(I) Tetrafluoroborate [6-(呋喃-2-基)-2,2 ' -联吡啶]二(三苯基膦)四氟硼酸铜
Molbank Pub Date : 2023-09-13 DOI: 10.3390/m1724
Panagiotis Kouvatsis, Dimitrios Glykos, John C. Plakatouras, Gerasimos Malandrinos
{"title":"[6-(Furan-2-yl)-2,2′-bipyridine]bis(triphenylphosphine) Copper(I) Tetrafluoroborate","authors":"Panagiotis Kouvatsis, Dimitrios Glykos, John C. Plakatouras, Gerasimos Malandrinos","doi":"10.3390/m1724","DOIUrl":"https://doi.org/10.3390/m1724","url":null,"abstract":"A new heteroleptic Cu(I) complex, [Cu(L)(PPh3)2][BF4] (L = 6-(furan-2-yl)-2,2′-bipyridine; PPh3 = triphenylphosphine), was successfully synthesized and characterized. Its molecular structure was determined using X-ray crystallography, and NMR as well as HR-ESI-MS data confirm the compound’s integrity in solution. The complex exhibits emission solely in the solid state (λem = 576 nm) and demonstrates a photoluminescence quantum yield of 2.5%.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135781960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Supramolecular Self-Assembly of the Zwitterionic Sn(IV)-Porphyrin Complex 两性离子锡-卟啉配合物的超分子自组装
Molbank Pub Date : 2023-09-12 DOI: 10.3390/m1723
Nirmal Kumar Shee, Hee-Joon Kim
{"title":"Supramolecular Self-Assembly of the Zwitterionic Sn(IV)-Porphyrin Complex","authors":"Nirmal Kumar Shee, Hee-Joon Kim","doi":"10.3390/m1723","DOIUrl":"https://doi.org/10.3390/m1723","url":null,"abstract":"[Sn(OSO3)2(TPyHP)](HSO4)2∙8H2O (1), an ionic Sn(IV)-porphyrin complex, was prepared by reacting [Sn(OH2)2TPyP] with dilute sulfuric acid. X-ray structural analysis revealed that the zwitterionic [Sn(OSO3)2TPyHP]2+ species consists of two anionic axial Sn–O–SO3 units and four peripheral pyridinium moieties, with an overall dicationic charge balanced by two hydrogen sulfate (HSO4−) counter-anions. Ionic hydrogen bonding between the oxygen atoms of axial sulfato ligands and the peripheral pyridinium groups of adjacent Sn(IV)-porphyrin cations led to the formation of a 1D channel filled with counter-anions and water molecules. The supramolecular self-assembly of 1 was further characterized using various spectroscopic techniques, including 1H NMR spectroscopy, elemental analysis, ESI-mass spectrometry, UV-vis spectroscopy, fluorescence spectroscopy, FT-IR spectroscopy, thermogravimetric analysis (TGA), and powder X-ray diffractometry. The zwitterionic [Sn(OSO3)2TPyHP]2+ complex is a structurally well-defined complementary scaffold involved in supramolecular self-assembly. This novel class of ion-assembled metalloporphyrin is a potential functional porphyrin material used in ion exchange applications.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135830101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cocrystal of Codeine and Cyclopentobarbital 可待因与环戊巴比妥共晶
Molbank Pub Date : 2023-09-11 DOI: 10.3390/m1722
Thomas Gelbrich, Jascha Schinke, Ulrich J. Griesser
{"title":"Cocrystal of Codeine and Cyclopentobarbital","authors":"Thomas Gelbrich, Jascha Schinke, Ulrich J. Griesser","doi":"10.3390/m1722","DOIUrl":"https://doi.org/10.3390/m1722","url":null,"abstract":"The two-component compound formed by codeine and cyclopentobarbital was produced using grinding techniques and through evaporation from alcoholic solutions. The cocrystal nature of this phase was established unequivocally through single crystal X-ray structure determination. The asymmetric unit contains one formula unit. In the cyclopentobarbital molecule, the cyclopentenyl ring is disordered over two positions related by a rotation of approximately 180° about its C—C bond to the pyrimidine ring. The two NH groups of the cyclopentobarbital molecule form N—H⋯N and N—H⋯O bonds to piperidine and hydroxyl groups, respectively, belonging to different codeine molecules. In addition, the hydroxyl and methoxy groups of neighboring codeine molecules are linked by O—H⋯O interactions, resulting in a H-bonded framework structure of codeine and cyclopentobarbital molecules. The cocrystal was also characterized using thermal analysis, X-ray powder diffraction and IR spectroscopy.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":"43 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135980032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
4a’-Hydroxy-3′,3′,5,6′,6′,7-hexamethyl-3′,4′,4a’,6′,7′,9a′-hexahydrospiro[indole-3,9′-xanthene]-1′,2,8′(1H,2′H,5′H)-trione 4a’-羟基-3’，3’，5,6’，6’，7-六甲基-3’，4’，4a’，6‘，7’，9a’-六氢螺环[吲哚-3,9’-黄嘌呤]-1’，2,8’（1H，2’H，5’H）-三酮
IF 0.6
Molbank Pub Date : 2023-09-08 DOI: 10.3390/m1721
Y. E. Ryzhkova, Varvara M. Kalashnikova, F. V. Ryzhkov, A. N. Fakhrutdinov, M. Elinson
{"title":"4a’-Hydroxy-3′,3′,5,6′,6′,7-hexamethyl-3′,4′,4a’,6′,7′,9a′-hexahydrospiro[indole-3,9′-xanthene]-1′,2,8′(1H,2′H,5′H)-trione","authors":"Y. E. Ryzhkova, Varvara M. Kalashnikova, F. V. Ryzhkov, A. N. Fakhrutdinov, M. Elinson","doi":"10.3390/m1721","DOIUrl":"https://doi.org/10.3390/m1721","url":null,"abstract":"Pseudo-multicomponent reactions (Pseudo-MCRs) have led to a variety of compounds with interesting biological properties, especially desirable in the pharmaceutical industry. The isatin nucleus could be considered a privileged scaffold for the design of biologically active substances. Dimedone is an interesting and versatile molecule for most organic transformations, especially one-pot and multicomponent reactions. Xanthene derivatives are still an attractive research field for both academia investigations and industry. In this investigation, a simple and efficient tandem Knoevenagel–Michael protocol with subsequent cyclization for the synthesis of the previously unknown 4a’-hydroxy-3′,3′,5,6′,6′,7-hexamethyl-3′,4′,4a’,6′,7′,9a′-hexahydrospiro[indole-3,9′-xanthene]-1′,2,8′(1H,2′H,5′H)-trione was elaborated. The suggested method is based on the pseudo-MCR of 5,7-dimethylisatin and dimedone. The structure of the earlier unknown compound was proven using 1H, 13C-NMR, and IR spectroscopy, mass spectrometry, and elemental analysis. To compare the developed protocol with the existing ones, unsubstituted spiro[indole-3,9′-xanthene] was synthesized. Its structure has been proven using two-dimensional (2D) NMR spectroscopy techniques.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49347865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2-((4-Amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one 2 - ((4-Amino-5 - ((2, 4-dichlorophenoxy)甲基)4 h, 2, 4-triazol-3-yl)含硫的)1 - (5-methyl-1 - (4-nitrophenyl)的h - 1, 2, 3-triazol-4-yl) ethan-1-one
IF 0.6
Molbank Pub Date : 2023-09-06 DOI: 10.3390/m1720
Bakr F. Abdel-Wahab, A. Mabied, James C. Fettinger, A. Farahat
{"title":"2-((4-Amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one","authors":"Bakr F. Abdel-Wahab, A. Mabied, James C. Fettinger, A. Farahat","doi":"10.3390/m1720","DOIUrl":"https://doi.org/10.3390/m1720","url":null,"abstract":"The reaction of 2-bromo-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one (1) with 4-amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazole-3-thiol (2) in absolute ethanol in the presence of triethyl amine as catalyst gave 2-((4-amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one (3) in 73% yield. The structure of the title heterocycle (3) was confirmed by X-ray single crystal diffraction and spectral analyses (NMR and IR).","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48898290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mono- and Dinuclear Carbonyl Dithiolene Complexes Related to the [FeFe]-Hydrogenases 与[FeFe]-氢化酶有关的单核和双核羰基二硫烯配合物
IF 0.6
Molbank Pub Date : 2023-09-06 DOI: 10.3390/m1719
Mohamed Kdider, C. Elléouet, F. Pétillon, P. Schollhammer
{"title":"Mono- and Dinuclear Carbonyl Dithiolene Complexes Related to the [FeFe]-Hydrogenases","authors":"Mohamed Kdider, C. Elléouet, F. Pétillon, P. Schollhammer","doi":"10.3390/m1719","DOIUrl":"https://doi.org/10.3390/m1719","url":null,"abstract":"The di-iron carbonyl dithiolene bridged complex [Fe2(CO)6(µ-S2C2(CO2Me)2)] (1) reacts with 1 equivalent of phosphane PR3 (R = Ph, OMe) to give, as major products, monosubstituted derivatives [Fe2(CO)5L(µ-S2C2(CO2Me)2)] (L = PPh3 (2), P(OMe)3 (3)). In the presence of an excess (3–4 equiv.) of P(OMe)3, the cleavage of 1 arises partly and a mixture of the mononuclear species [Fe(CO)(P(OMe)3)2(κ2-S2C2(CO2Me)2)] (4) and 3 is obtained. The compounds 2–4 were analyzed by IR and 1H, 31P-{1H} NMR spectroscopies. Their structures in solid state were determined by X-ray diffraction analyses, which accord with their spectroscopic characteristics.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48150251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of N1-(3,5-Bis(trifluoromethyl)benzyl)benzene-1,2-diamine and N,N-Bis(2-nitrophenyl)-3,5-bis(trifluoromethyl)aniline N1-（3,5-双（三氟甲基）苄基）苯-1,2-二胺和N，N-双（2-硝基苯基）-3,5-双（三氟甲基）苯胺的合成
IF 0.6
Molbank Pub Date : 2023-09-04 DOI: 10.3390/m1718
Luka Ciber, Helena Brodnik, F. Požgan, J. Svete, B. Štefane, Uroš Grošelj
{"title":"Synthesis of N1-(3,5-Bis(trifluoromethyl)benzyl)benzene-1,2-diamine and N,N-Bis(2-nitrophenyl)-3,5-bis(trifluoromethyl)aniline","authors":"Luka Ciber, Helena Brodnik, F. Požgan, J. Svete, B. Štefane, Uroš Grošelj","doi":"10.3390/m1718","DOIUrl":"https://doi.org/10.3390/m1718","url":null,"abstract":"A monosubstituted benzene-1,2-diamine building block, N1-(3,5-bis(trifluoromethyl)benzyl)benzene-1,2-diamine, was prepared in two steps from commercially available 3,5-bis(trifluoromethyl)benzylamine and 1-fluoro-2-nitrobenzene, while the use of 3,5-bis(trifluoromethyl)aniline as the starting amine gave a triarylamine, N,N-bis(2-nitrophenyl)-3,5-bis(trifluoromethyl)aniline. The structures of the newly synthesized compounds were fully characterized.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49498859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
N-(2,3-Difluorophenyl)-2-fluorobenzamide N-（2,3-二氟苯基）-2-氟苯甲酰胺
IF 0.6
Molbank Pub Date : 2023-09-01 DOI: 10.3390/m1717
Niall Hehir, John F. Gallagher
{"title":"N-(2,3-Difluorophenyl)-2-fluorobenzamide","authors":"Niall Hehir, John F. Gallagher","doi":"10.3390/m1717","DOIUrl":"https://doi.org/10.3390/m1717","url":null,"abstract":"The title compound N-(2,3-difluorophenyl)-2-fluorobenzamide or (Fo23) was obtained at high yield (88%) from the condensation reaction of 2-fluorobenzoyl chloride with 2,3-difluoroaniline using standard synthetic procedures. The crystal structure of Fo23 was determined at 294 (1) K using single crystal X-ray diffraction methods and represents the first regular tri-fluorinated benzamide with formula C13H8F3NO compared to the difluorinated and tetra-fluorinated analogues. In the structure, both aromatic rings are effectively co-planar, with an interplanar angle of 0.5(2)°; however, the central amide group plane is oriented by 23.17(18)° and 23.44(17)° from the aromatic rings as influenced by 1D amide⋯amide hydrogen bonds along the a-axis direction. Longer C-H⋯F/O interactions and the arrangement of a R22(12) synthon involving two C-F, a N-H and two C-H, together with C-F⋯C ring⋯ring stacking contacts, complete the interactions in the Fo23 crystal structure.","PeriodicalId":18761,"journal":{"name":"Molbank","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45356772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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