Synthesis, Crystal structure, DFT calculations and antimicrobial activity of 4-(4-fluoro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

The title compound was synthesized and confirmed by FT-IR, 1H, 13C NMR analysis. The molecular structure of the compound was precisely determined by Single Crystal X-ray Diffraction (SC-XRD) analysis. The crystalized compound shows P21/C & monoclinic crystal system with cell parameters a = 9.7768 (5), b = 7.4005(3) and c = 24.8099 (12), β=93.734(2)°.The structural and electronic properties of the compound were carried out by Density Functional Theory (DFT) calculations. The compound exhibited H-bonding between N1-H1A-O1 with bond distance 2.98(7) A°).The energy gap Egap 4.53eV and Egap= 4.34eV for crystal and DFT method respectively. The molecular orbitals energies were studied through Highest Unoccupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. The softness and hardness of the molecule was studied through Global Chemical Reactivity Descriptors (GCRD). The electrophilic and nucleophilic characters were studied through Molecular Electrostatic Potential (MEP) studies. The antimicrobial studies were carried out by in-vitro method against 6 microorganisms

Diethyl 4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

In the title compound, C24H24ClNO4, the dihydropyridine ring adopts a flattened boat conformation. The plane of the pyridine ring subtends dihedral angles of 74.54 (6) and 85.69 (5)° with those of the phenyl and chlorophenyl rings, respectively. The dihedral angle between the planes of the chlorophenyl and phenyl rings is 72.20 (7)°. In the crystal, molecules are linked into [100] C(6) chains by N—H...O hydrogen bonds. The chains are cross-linked by weak C—H...O interactions to generate a three-dimensional network

Crystal structure of (E)-3-{[2-(2,4-dichlorobenzylidene)hydrazin-1-yl]carbonyl}pyridinium chloride trihydrate

In the title hydrated salt, C13H10Cl2N3O+·Cl−·3H2O, the organic cation exhibits a dihedral angle of 8.26 (14)° between the mean planes of the pyridinium and benzene rings, and dihedral angles of 8.70 (15) and 15.93 (5)° between the mean planes of the hydrazide group and the benzene and pyridinium rings, respectively. In the crystal, N—H...O, N—H...Cl, C—H...O, C—H...Cl, O—H...O, O—H...N and O—H...Cl hydrogen bonds link the complex cations, chloride anions and solvent water molecules into a three-dimensional network

Organic Ligand 1-(1-Morpholino-1-(Thiophen-2-yl)Ethyl)-3-Phenylurea: Synthesis, Characterization, Derivatives and Exploration of Bioactivity

Organic compounds possessing a comparatively higher number of nitrogens have gained attention in the upcoming fields of medicine and  research. Synthesizing new drugs with a greater number of nitrogen atoms in their structure skeleton places challenges. Unique features, say lipophilicity carried by Mannich bases and their bivalent metal coordination complexes, claim themselves to be potential sources [1-3]. Heterocyclic organic compounds rooted through amines and amides possess enhanced absorption through bio-membranes because of their lipophilicity which results in boundless pharmaceutical applications [4-11]. They considerably shorten the duration of therapy too. Mannich base and its coordination complexes with a range of first transition bivalent metals, such as Co2+, Mn2+, Ni2+, Cu2+, and Zn2+are reported along with DPPH free radical scavenging activity and anti-inflammatory activity. The scheme sequenced with2-acetyl thiophene, morpholine, and phenyl urea was not yet described, the new Mannichbase,1-(1-morpholino-1-(thiophene-2-yl)ethyl)-3-phenyl urea (L), was synthesized.  The compound and all the complexes were characterized

(E)-N′-(3,4-Dimethoxybenzylidene)nicotinohydrazide monohydrate

In the title hydrated compound, C15H15N3O3·H2O, the nicotinohydrazide molecule adopts a trans conformation with respect to the C=N double bond. The dihedral angle between the benzene and pyridine rings is 5.10 (14)°. In the crystal, the solvent water molecule acts as an acceptor, forming an N—H...O hydrogen bond supported by two C—H...O contacts. It also acts as a donor, forming bifurcated O—H...(O,O) and O—H...N hydrogen bonds that combine with the former contacts to form zigzag chains of molecules along the c-axis direction. An additional O—H...O donor contact completes a set of six hydrogen bonds to and from the water molecule and connects it to a third nicotinohydrazide molecule. This latter contact combines with weaker C—H...O hydrogen bonds supported by a C—H...π contact to stack molecules along b in a three-dimensional network

(E)-N′-(4-Methoxybenzylidene)pyridine-3-carbohydrazide dihydrate

In the title compound, C14H13N3O2·2H2O, the hydrazone molecule adopts an E conformation with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 8.55 (10)°. The methylidene–hydrazide [–C(=O)–N–N=C–] fragment is essentially planar, with a maximum deviation of 0.0375 (13) Å. The mean planes of the benzene and pyridine rings make dihedral angles of 2.71 (14) and 11.25 (13)°, respectively, with mean plane of the methylidene-hydrazide fragment. In the crystal, the benzohydrazide and water molecules are linked by N—H...O, O—H...O and O—H...N hydrogen bonds into a three-dimensional network

Crystal structure of ethyl 6-(chloromethyl)-4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

In the title compound, C14H14Cl2N2O3, the chlorophenyl ring makes a dihedral angle of 87.08 (9)° with the tetrahydropyrimidine ring. There is a short intramolecular C—H...O contact present. In the crystal, molecules are linked via pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked via a second pair of N—H...O hydrogen bonds, this time enclosing an R44(20) ring motif, forming ribbons along [100]. The ribbons are linked via C—H...O hydrogen bonds, forming sheets lying parallel to (001). The terminal ethyl group is disordered over two positions with an occupancy ratio of 0.654 (17):0.346 (17)

Synthesis and characterization of N-substituted 2-hydroxypyrrolidine/ piperidine derivatives using cerium chloride as catalyst

999-10042-Hydroxypyrrolidine/piperidine derivatives have gained great interest in synthetic organic research because of their wide range of biological activities. A series of pyrrolidine derivatives have been synthesized using heterocyclic amines 5a-h and 2,3-dihydro-furan 2a. Further, a series of piperidine derivatives have been synthesized using 5a-h and 3,4-dihydro-2H-pyran <b style="mso-bidi-font-weight: normal">2b. Both 2a and 2b react with <b style="mso-bidi-font-weight: normal">5a-h via C-N cross-coupling reaction and result in the products <b style="mso-bidi-font-weight: normal">6a-p. Acetonitrile and cerium chloride heptahydrate have been used as solvent and catalyst respectively. The chemical structures of the newly synthesized compounds have been elucidated by spectral analysis (viz., 1H and 13C NMR and mass spectra) and analytical techniques. In the present study various solvents and catalyst have been employed. Among them CeCl3.7H2O and acetonitrile are found to be effective in these transformations, which lead to complete conversion to the coupled products. <span style="mso-bidi-font-weight: bold"> </span

Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods

WOS: 000331342500041PubMed ID: 24184925The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylyinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d,p) level of optimization has been performed on the title compound. The conformational analysis was performed for this molecule, in which the cis and trans conformers were studied for spectral characterization. The recorded spectral results were compared with calculated results. The optimized bond parameters of FMPVH molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. The atomic charges were calculated and analyzed. (C) 2013 Elsevier B.V. All rights reserved