The title compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide was synthesized by the condensation of 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid with 4...The title compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide was synthesized by the condensation of 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid with 4-morpholino-1H-indazol-3-amine.This intermediate was prepared from 2,6-difluorobenzonitrile by the condensation with morpholine and then cyclisation with hydrazine hydrate.The crystal structure of the title compound was determined to be of monoclinic system,space group P21/c with a=10.4645(13),b=17.368(2),c=13.7220(13)? and β=21.446(7)°.In addition,the compound possesses distinct effective inhibition on the proliferation of HT-29,MKN-45,K562 and A549 cell lines.展开更多
A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-...A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-ray structure determination and DFT studies. Its molecular structure comprises of a silver center coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N2C11H10)2]+ with as counter ion. The bulk structure is consolidated by N–H…O, C–H…π, Ag…π and Ag…O intermolecular interactions, thus generating a pseudo-helical network. The optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were investigated by performing DFT calculations.展开更多
The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N2H10C11)2]PF6, has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and...The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N2H10C11)2]PF6, has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and 1HNMR spectroscopies, Rietveld refinement from powder diffraction data and DFT studies. The salt crystallizes in the triclinic space group P-1 with the parameters: a = 7.776 ?, b = 8.676 ?, c = 9.226 ?, α = 69.27° β = 89.86°, γ = 74.50°, V = 558.02 ?3, Z = 1. In the structure, the silver center is coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole ligands, forming a centrosymmetric complex cation, [Ag(N2H10C11)2]+, with a linear coordination geometry around the silver center. The hexafluorophosphate ion, , acts as counter anion. The crystal packing is governed by N-H···F and C-H···F hydrogen bonds that interconnect the ionic constituents and Ag···F and Ag···π interactions help for the stabilization of the packing. The optimized structure was obtained at B3LYP/LanL2DZ level in the gas phase. The stability and reactivity of the structure were studied using respectively HOMO-LUMO gap and electronic global quantities (ionization potential (I) and electron affinity (A)) as descriptors.展开更多
A novel difluorocarbene promoted single-atom skeletal editing of 2H-indazoles is demonstrated herein.Ethyl bromodifluoroacetate was severed as the difluorocarbene source in the current protocol,facilitating the cleava...A novel difluorocarbene promoted single-atom skeletal editing of 2H-indazoles is demonstrated herein.Ethyl bromodifluoroacetate was severed as the difluorocarbene source in the current protocol,facilitating the cleavage of the N-N bond via carbon atom insertion.This metal-free ring expansion reaction enables the late-stage diversification of indazole skeletons,assembling a diverse array of functionalized quinazolin-4(3H)-ones in decent yields with excellent functional group compatibility.展开更多
基金Supported by the Team of Syngas Catalytic Conversion of Shaanxi University of Technologythe Youth National Natural Science Foundation of China(No.21373132,21603133)+2 种基金the key project of education department of Shaanxi province(18JS023)the Project of Shaanxi Provincial Science and Technology Department(2019JQ149,2019JM471)the project of Shaanxi University of technology(SLGQD2017-14)
文摘The title compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide was synthesized by the condensation of 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid with 4-morpholino-1H-indazol-3-amine.This intermediate was prepared from 2,6-difluorobenzonitrile by the condensation with morpholine and then cyclisation with hydrazine hydrate.The crystal structure of the title compound was determined to be of monoclinic system,space group P21/c with a=10.4645(13),b=17.368(2),c=13.7220(13)? and β=21.446(7)°.In addition,the compound possesses distinct effective inhibition on the proliferation of HT-29,MKN-45,K562 and A549 cell lines.
文摘A new silver complex salt [Ag(N2C11H10)2]NO3 (where N2C11H10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1HNMR spectroscopies, single crystal X-ray structure determination and DFT studies. Its molecular structure comprises of a silver center coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N2C11H10)2]+ with as counter ion. The bulk structure is consolidated by N–H…O, C–H…π, Ag…π and Ag…O intermolecular interactions, thus generating a pseudo-helical network. The optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were investigated by performing DFT calculations.
文摘The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N2H10C11)2]PF6, has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and 1HNMR spectroscopies, Rietveld refinement from powder diffraction data and DFT studies. The salt crystallizes in the triclinic space group P-1 with the parameters: a = 7.776 ?, b = 8.676 ?, c = 9.226 ?, α = 69.27° β = 89.86°, γ = 74.50°, V = 558.02 ?3, Z = 1. In the structure, the silver center is coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole ligands, forming a centrosymmetric complex cation, [Ag(N2H10C11)2]+, with a linear coordination geometry around the silver center. The hexafluorophosphate ion, , acts as counter anion. The crystal packing is governed by N-H···F and C-H···F hydrogen bonds that interconnect the ionic constituents and Ag···F and Ag···π interactions help for the stabilization of the packing. The optimized structure was obtained at B3LYP/LanL2DZ level in the gas phase. The stability and reactivity of the structure were studied using respectively HOMO-LUMO gap and electronic global quantities (ionization potential (I) and electron affinity (A)) as descriptors.
基金supported by the National Natural Science Foundation of China(21931013,22271105)the Natural Science Foundation of Fujian Province(2022J02009)+1 种基金the Science and Technology Research Project of Education Department of Hubei Province(B2021133)the Hubei Key Laboratory of Pollutant Analysis&Reuse Technology(PA190109)
文摘A novel difluorocarbene promoted single-atom skeletal editing of 2H-indazoles is demonstrated herein.Ethyl bromodifluoroacetate was severed as the difluorocarbene source in the current protocol,facilitating the cleavage of the N-N bond via carbon atom insertion.This metal-free ring expansion reaction enables the late-stage diversification of indazole skeletons,assembling a diverse array of functionalized quinazolin-4(3H)-ones in decent yields with excellent functional group compatibility.
