Methyl 1-methyl-1H-1,2,3-triazole-4-carboxyl­ate

The title mol­ecule, C5H7N3O2, has an almost planar conformation, with a maximum deviation of 0.043 (3) Å, except for the methyl H atoms. In the crystal structure, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into layers parallel to the bc plane. Inter­molecular π–π stacking inter­actions [centroid–centroid distances = 3.685 (2) and 3.697 (2) Å] are observed between the parallel triazole rings

Ethyl 2-{4-[(1,5-dibenzyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin -3-yl)methyl]-1H-1,2,3-triazol-1-yl}acetate

The reaction of 1,5-dibenzyl-3-propargyl-1,5-benzodiazepine-2,4-dione with ethyl azidoacetate in the presence of copper sulfate pentahydrate and sodium ascorbate leads to the formation of the title regioisomer, C(30)H(29)N(5)O(4), which features a phenylene ring fused with a seven-membered diazepinyl ring. The latter ring adopts a boat conformation (with the methyltriazolylacetate-bearing C atom as the prow and the fused-ring C atoms as the stern). The benzyl groups connected to the diazepinyl ring jprotrude from the sides; the methyltriazolylacetate substituent occupies an axial position

The (oxo)[(2,3,7,8,12,13,17,18-octachloro-5,10,15,20-tetrakis(4-tolylporphyrinato)]vanadium(IV): Synthesis, UV–visible, Cyclic voltammetry and X-ray crystal structure

International audienceThe present work is concerned with the oxo vanadium(IV) complex of 2,3,7,8,12,13,17,18-octachloro-5,10,15,20-tetrakis(4-tolylporphyrin) with formula [V(Cl8TTP)O] (I), which was prepared by reacting the (oxo)[5,10,15,20-tetrakis(4-tolylporphyrinato)]vanadium(IV) complex ([V(TTP)O]), under aerobic atmosphere, with a large excess of thionyl chloride (SOCl2). The title compound was characterized by UV–visible spectroscopy, cyclic voltammetry and X-ray crystal structure. The electron-withdrawing chlorine substituents at the pyrrole carbons in the vanadyl-Cl8TTP derivative produce remarkable redshifts of the Soret and Q absorption bands and an important anodic shift of the porphyrin ring oxidation and reduction potentials. This is an indication that the porphyrin core of complex (I) is severely nonplanar in solution. The molecular structure of our vanadyl derivative shows a very high saddle distortion and an important ruffled deformation of the porphyrin macrocycle. The crystal structure of (I) is made by one-dimensional chains parallel to the c axis where channels are located between these chains. © 2017 Elsevier B.V

A combined experimental and theoretical study on the synthesis, spectroscopic characterization of Magnesium(II) porphyrin complex with DMAP axial ligand and antifungal activity

International audienceWe report in the present paper the synthesis, the spectroscopic, structural, and electrochemical properties of a new magnesium(II) coordination compound namely the bis(4-dimethylaminopyridine)[meso-tetra(p-tolyl)porphyrinato)]magnesium(II) dichloromethane disolvate complex with the formula [Mg(TTP)(DMAP)2]•2CH2Cl2 (I). This species crystallizes in the triclinic crystal system with the centrosymmetric space group P-1. The crystal lattice of (I) is stabilized by C__H…Cg (Cg is the centroid of a phenyl ring) and C__H…Cl intermolecular interactions. Further insights on these weak intermolecular contacts are provided by the Hirshfeld surface analysis. This new Mg(II) porphyrin species was characterized by 1H NMR, IR, fluorescence, UV/Vis spectroscopy and ESI-HRMS mass spectrometry. A cyclic voltammetry investigation of this new metalloporphyrin was also reported. Furthermore, the bioactivity of the H2TTP free base porphyrin, the [Mg(TTP)] starting material and [Mg(TTP)(DMAP)2]•2CH2Cl2 (I) was evaluated in vitro, by examining their inhibitory effect against three strains of Candida viz. C. albicans, C. glabrata and C. tropicalis with MIC values in the range 2.5 to 10 μg.mL−1. The screening of the susceptibility of M. canis and T. rubrum clinical strains on the three porphyrinic derivatives is also reported

Study on the synthesis, physicochemical, electrochemical properties, molecular structure and antifungal activities of the 4-pyrrolidinopyridine Mg(II) meso-tetratolylporphyrin complex

International audienceA novel magnesium(II) metalloporphyrin namely the bis(4-pyrrolidinopyridine)[meso-tetra(p-tolyl)porphyrinato)]magnesium(II) dichloromethane desolate complex with the formula [Mg(TTP)(4-pypo)2]·CH2Cl2 (I) has been synthetized and fully characterized by UV–Vis, fluorescence, IR, 1H NMR spectroscopy and mass spectrometry. The X-ray molecular structure shows that I presents two molecules (1 and 2) [Mg1(TTP)(4-pypo)2] and [Mg2(TTP)(4-pypo)2] in the asymmetric unit while the Hirshfeld surface analysis on this hexacoordinated Mg(II) porphyrin species indicates that the crystal lattice is mainly sustained by C__H…C, C__H…Cg (Cg is the centroid of a phenyl ring) and C__H…Cl intermolecular interactions. The cyclic voltammetry data of I is also reported. The bioactivity of the H2TTP, the [Mg(TTP)] starting material and [Mg(TTP)(4-pypo)2]·CH2Cl2 (I) was evaluated in vitro, by examining their inhibitory effect against three strains of Candida viz. C. albicans, C. glabrata and C. tropicalis with MIC values in the range 2.5 to 10 µg.mL−1. The screening of the susceptibility of M. canis and T. rubrum clinical strains on the three porphyrinic derivatives is also reported