()-2-(4-ethoxybenzylidene)-3,4-dihydro--naphthalen-1-one single crystal: Synthesis, growth, crystal structure, spectral characterization, biological evaluation and binding interactions with SARS-CoV-2 main protease.

A new α-Tetralone based chalcone compound, (2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one () has been synthesized by Claisen-Schmidt condensation reaction of α-Tetralone () with 4-Ethoxybenzaldehyde () in basic medium. Then it was allowed to grow through slow evaporation solution growth technique. The molecular structure of grown has been systematically characterized by SCXRD, FT-IR, H NMR and C NMR spectroscopic studies.

Health Index Estimation of Wind Power Plant Using Neurofuzzy Modeling.

According to the Tamil Nadu Energy Development Agency (TEDA) in the 2019-20 academic year, the wind power plant produces 23% of the biomass power supply in the Indian electrical commodities. To maintain the power withstanding capability needed for future electrical commodities, a yearly power shutdown program is implemented. An additional wind power plant unit will be erected and create more electricity, thereby balancing India's commercial electricity needs.

Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile.

The research received a great deal of worldwide attention due to the nature of interpretation before the experimental process. Based on the systematic process the structure of thiazole -pyrazole compound 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile [CPTBN] was investigated. In the first level, the spectral statistics on experimental FT-IR and FT- Raman was reported.

Crystal structure of (4-chloro-phen-yl)(4-methyl-piperidin-1-yl)methanone.

The title compound, CHClNO, contains a methyl-piperidine ring in the stable chair conformation. The mean plane of the twisted piperidine ring subtends a dihedral angle of 39.89 (7)° with that of the benzene ring.

Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid.

Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053×10 e.

Association of rs11643718 SLC12A3 and rs741301 ELMO1 Variants with Diabetic Nephropathy in South Indian Population.

This study reports on the association of genetic variants selected from previous genome-wide association studies for type 2 diabetic nephropathy in south Indians. Eight variants were genotyped in 601 type 2 diabetic subjects without nephropathy (DM) and 583 type 2 diabetic subjects with nephropathy (DN) by MassARRAY. The minor allele frequencies of rs11643718 SLC12A3 variant and rs741301 ELMO1 variant were significantly different between DM and DN groups (P = 0.

Crystal structure of the adduct (4-chloro-phen-yl)(4-hy-droxy-piperidin-1-yl)methanone-(4-chloro-phen-yl)(piperidin-1-yl)methanone (0.75/0.25).

In the title compound, 0.75C12H14ClNO2·0.25C12H14ClNO, which is an adduct comprising 0.

Crystal structure of (4-hy-droxy-piperidin-1-yl)(4-methyl-phen-yl)methanone.

In the title compound, C13H17NO2, the dihedral angle between the planes of the piperidine and benzene rings is 51.7 (2)°. The bond-angle sum around the N atom [359.

Crystal structure of (4-hy-droxy-piperidin-1-yl)[4-(tri-fluoro-meth-yl)phen-yl]methanone.

The title compound, C13H14NO2F3, crystallises with two mol-ecules, A and B, in the asymmetric unit, with similar conformations. The dihedral angles between the piperidine and phenyl rings are 83.76 (2) and 75.

Crystal structure of [4-(chloro-meth-yl)phen-yl](4-hy-droxy-piperidin-1-yl)methanone.

The title compound, C13H16ClNO2, crystallized with two independent mol-ecules in the asymmetric unit (A and B). The piperidinol ring in mol-ecule B is disordered over two positions with a site occupancy ratio of 0.667 (5):0.

Crystal structure of (E)-1-(1-hy-droxy-naphthalen-2-yl)-3-(2,3,4-tri-meth-oxy-phen-yl)prop-2-en-1-one.

The title compound, C22H20O5, is composed of a hy-droxy-naphthyl ring and a tri-meth-oxy-phenyl ring [the planes of which are inclined to one another by 21.61 (10)°] bridged by an unsaturated prop-2-en-1-one group. The mean plane of the prop-2-en-1-one group [-C(=O)-C=C-] is inclined to that of the naphthyl system and benzene rings by 3.

Crystal structure of 2,2,4-trimethyl-2,3,4,5-tetra-hydro-1H-benzo[b][1,4]diazepine hemihydrate.

The title compound, C12H18N2·0.5H2O, crystallizes with two independent organic mol-ecules (A and B) in the asymmetric unit, together with a water mol-ecule of crystallization. The diazepine rings in each mol-ecule have a chair conformation.

Conformational stability, spectroscopic and computational studies, HOMO-LUMO, NBO, ESP analysis, thermodynamic parameters of natural bioactive compound with anticancer potential of 2-(hydroxymethyl)anthraquinone.

Natural product drugs play a dominant role in pharmaceutical care. Nature is an attractive source of new therapeutic candidate compounds as a tremendous chemical diversity is found in millions of species of plants, animals, marine organism and micro-organism. A antifungal activity against important opportunist micro-organism and against those involved in superficial mycosis, all from nosocomial origin.

Crystal structure of bis-(prop-2-yn-1-yl) 5-nitro-isophthalate.

The whole mol-ecule of the title compound, C14H9NO6, is generated by twofold rotation symmetry; the twofold axis bis-ects the nitro group and the benzene ring. The nitro group is inclined to the benzene ring by 14.42 (9)°.

Crystal structure of (E)-3-(3,4-di-meth-oxy-phen-yl)-1-(1-hy-droxy-naphthalen-2-yl)prop-2-en-1-one.

The mol-ecular structure of the title compound, C21H18O4, consists of a 3,4-di-meth-oxy-phenyl ring and a naphthalene ring system linked via a prop-2-en-1-one spacer. The mol-ecule is almost planar, with a dihedral angle between the benzene ring and the naphthalene ring system of 2.68 (12)°.

Crystal structure of 4-methyl-N-[2-(piperidin-1-yl)eth-yl]benzamide monohydrate.

In the title compound, C15H22N2O·H2O, the dihedral angle between the planes of the piperidine and benzene rings is 31.63 (1)°. The piperidine ring adopts a chair conformation.

Crystal structure of 3-(4-meth-oxy-phen-yl)-2,3-di-hydro-1H-naphtho-[2,1-b]pyran-1-one.

In the title compound, C20H16O3, the hydro-pyran ring adopts a distorted half-chair conformation with the methine C atom and the ring O atom displaced by -0.554 (2) and 0.158 (1) Å, respectively, from the plane of the other four atoms (r.

Crystal structure of 2-chloro-1-(3-ethyl-2,6-di-phenyl-piperidin-1-yl)ethanone.

In the racemic title compound, C21H24ClNO, the dihedral angle between the planes of the benzene rings is 86.52 (14)° and those between the benzene rings and the piperidine ring are 61.66 (14) and 86.

2,4-dihydroxy benzaldehyde derived Schiff bases as small molecule Hsp90 inhibitors: rational identification of a new anticancer lead.

Hsp90 is a molecular chaperone that heals diverse array of biomolecules ranging from multiple oncogenic proteins to the ones responsible for development of resistance to chemotherapeutic agents. Moreover they are over-expressed in cancer cells as a complex with co-chaperones and under-expressed in normal cells as a single free entity. Hence inhibitors of Hsp90 will be more effective and selective in destroying cancer cells with minimum chances of acquiring resistance to them.

Crystal structure of 4-chloro-N-[2-(piperidin-1-yl)eth-yl]benzamide monohydrate.

In the title compound, C14H19ClN2O2·H2O, the piperdine ring adopts a chair conformation. The dihedral angle between the mean plane of the piperidine ring and that of the phenyl ring is 41.64 (1)°.

Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis, thermodynamic functions of N-acetyl-l-phenylalanine.

The FT-IR and FT-Raman spectra of N-acetyl-l-phenylalanine were recorded and analyzed. Natural bond orbital analysis has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. HOMO-LUMO energy gap has been computed with the help of density functional theory.

Crystal structure of (2E)-3-(3-eth-oxy-4-hy-droxy-phen-yl)-1-(4-hy-droxy-phen-yl)prop-2-en-1-one.

In the title compound, C17H16O4, the dihedral angle between the benzene rings is 21.22 (1)° and the mean plane of the prop-2-en-1-one group makes dihedral angles of 10.60 (1) and 11.

Spectroscopic investigation, natural bond orbital analysis, HOMO-LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations.

The optimized molecular structure and corresponding vibrational assignments of 2-tert-butyl-5-methyl anisole (TBMA) have been investigated using density functional theory (DFT)/B3LYP with 6-31G(d,p) and 6-311++G(d,p) basis sets investigation of the relative orientation of the methoxy group has shown two conformers (O-cis) and (O-trans) exist. The vibrational analysis of the stable conformer of the title compound is performed by means of infrared absorption and Raman spectroscopy in combination with theoretical simultaneously. The natural bond orbital (NBO) analysis is useful to understand the intra-molecular hyper conjugative interaction lone pair and π(∗)(C-C), σ(∗)(C-H) bond orbital.

Conformational stability, vibrational (FT-IR and FT-Raman) spectra and computational analysis of m-trifluoromethyl benzoic acid.

In this work, the vibrational characteristics of m-trifluoromethyl benzoic acid have been investigated and both the experimental and theoretical vibrational data indicate the presence of functional groups in the title molecule. The density functional theoretical (DFT) computations were performed at the B3LYP/6-31G (d, p), LSDA/6-31G (d, p), MP2/6-31G (d, p) levels to derive the optimized geometry, vibrational wavenumbers. Furthermore, the molecular orbital calculations such as natural bond orbitals (NBO), HOMO-LUMO energy gap and Mapped molecular electrostatic potential (MEP) surfaces, The Mulliken charges, the first-order hyperpolarizability were also performed with the same level of DFT.

Conformational stability, vibrational and NMR analysis, chemical potential and thermodynamical parameter of 3-tert-butyl-4-hydroxyanisole.

The FT-IR and FT-Raman spectra of 3-tert-butyl-4-hydroxyanisole (TBHA) molecule have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Optimized geometrical structure, harmonic vibrational frequencies has been computed by B3LYP level using 6-31G (d,p) and 6-311+G (d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies.