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A chalcone derivative, (2E)-3-(4-hydroxy-3-ethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (HEHP), C17 H16 O4, has been synthesized from the mixture of 4-hydroxyacetophenone (0.05mol) and 4-hydroxy-3-ethoxybenzaldehyde (0.05mol) and by following Claisen-Schmidt reaction mechanism. Three-dimensional molecular structure, orthorhombic crystal system, and Pbca space group for the title compound were elucidated via single crystal XRD spectral study. The appearance of the vibration and absorptions for functional groups were identified using the FT-IR spectrum. 1H and 13CNMR spectra were recorded to recognize the number of unique protons and carbon environments and the best estimation of functionality based on shielding/ deshielding effects. The UV-Visible spectral study gives assistance to appreciate the absorbance and transmittance capabilities of the title molecule while Photoluminescence (PL) spectrum of the compound indicates the blue light emission in the visible region. Information regarding the endothermic and exothermic processes correlated with the sample was obtained from TG/DTA thermal analysis and the material was found to be stable up to 216°C. Mechanical properties such as the Hardness (HV), Meyer's index (n), Newtonian resistance pressure (W), load independent constant (b) and elastic stiffness constant (Cij) were calculated by performing a Vickers hardness test on the compound and they demonstrate excellent mechanical power. The as-synthesized molecule has been screened for its antibacterial, antifungal, and antioxidant activities and observed to exhibit promising activity against various microorganisms

A new organic nonlinear optical material (4-methylphenyl) (4-methylpiperidin-1-yl) methanone(MPMPM) was synthesized by slow evaporation method using Schotten-Boumann condensation reaction. A single crystal XRD study shows that the compound crystallizes in orthorhombic crystal system with a space group of Pna21 with lattice parameters a = 20.272(13), b = 7.188(5), c = 8.471(6) A and V = 1234.46(15) A3. Structure of the compound was elucidated with SHELXS 97 and SHELXL 14. The grown crystal was characterized by FT-IR, NMR, UV and PL spectral analysis. The band gap energy calculated using UV–Vis spectral data is 4.1972 eV. Thermal analysis TG/DTA was carried out in the temperature range 30–320 °C. Kinetic and thermodynamic parameters were determined using the data obtained from the thermogram for the decomposition process by Coats-Redfern relation. The second harmonic generation (SHG) efficiency of MPMPM is 1.074 times that of KDP crystals and is suitable for opto-electronic applications.

The characteristics of (3-chlorophenyl)(3,5-dimethylpiperidin-1-yl)methanone have been investigated with Density Functional Theory based at the B3LYP level and 6-311++G(d,p) basis set using Gaussian 09W. The theoretical calculations were used to compute geometrical parameters, FT-IR, Raman, 13C and 1H NMR for confirming the structure of the molecule. The molecular orbital calculations such as HOMO-LUMO energy gap, Mulliken population analysis and MEP have been calculated to understand the chemical reactivity descriptors, static charge distribution and the electrophilic and nucleophilic reactive sites in the molecule. The thermodynamic parameters such as heat capacity, entropy and enthalpy at different temperatures have been calculated.

Single crystal of a new Chalcone derivative “4-chloro-N-{3-[(2E)-3-(methoxyphenyl)prop-2-enoyl]phenyl}benzamide(CMPB)” was grown by slow evaporation method using Claisen-Schmidt and Schotten-Boumann Condensation reaction. XRD analysis was carried out to determine the structure, inter and intramolecular interactions of the compound. FTIR spectrum was taken to confirm the presence of functional groups in the compound. The number of protons and carbons present in the compound were determined by 1H and 13C NMR spectral analysis. The absorption and emission spectrum were analyzed by UV–Vis and Photoluminescence spectral analysis. The band gap energy was calculated using the cut off wavelength obtained from the UV–Vis spectrum. Thermal analysis TG/DSC was carried out to find the stability, melting point and decomposition point of the title compound. The SHG test shows that the efficiency of the crystal is 1.4 times as that of KDP which indicates the title compound has good NLO activity.

Organic compound (4-hydroxypiperidin-1-yl)(4-methylphenyl) methanone[HPMP] with molecular formula C 13 H 17 N O 2 was synthesized using Scholten-Boumann condensation reaction method. The single crystals were grown using slow evaporation solution growth technique. Single crystal XRD study shows that the compound crystallizes in the orthorhombic system with a space group Pca 2 1 . 1 H and 13 C NMR spectra were recorded to identify the various types of protons and carbons present in the compound and confirm the chemical structure. The Various functional groups present in the compound were identified using recorded FT-IR spectrum. The UV–Visible spectrum study reveals that the crystal is transparent in the entire visible region and the absorption is observed at 236 nm. The PL spectrum shows the emission takes place at 432 nm. The thermal study reveals that the thermal stability of the crystal is good. The Kurtz powder second harmonic generation (SHG) test shows that the HPMP is NLO active and its SHG efficiency is 1.86 times that of KDP. The micro hardness test was carried out and the work hardening coefficient value (n) of the crystal was found to be 2.20. This indicates that the crystal is hard and is suitable for device application.

A new α-Tetralone based chalcone compound, (2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one (EBDN) has been synthesized by Claisen–Schmidt condensation reaction of α-Tetralone (1) with 4-Ethoxybenzaldehyde (2) in basic medium. Then it was allowed to grow through slow evaporation solution growth technique. The molecular structure of grown EBDN has been systematically characterized by SCXRD, FT-IR, 1H NMR and 13C NMR spectroscopic studies. The micro-hardness, thermal (TGA & DTA) and photoluminence studies of the synthesized EBDN were also examined. The EBDN was screened for its anti-inflammatory, antidiabetic and anti-oxidant activity. It has shown admirable anti-inflammatory and antidiabetic activity. Protein-Ligand interactions of EBDN with SARS-CoV-2 main protease (PDB code: 6yb7) also performed.

The title compound, C16H14Cl2N2O2, crystallized with one half-molecule in the asymmetric unit; the whole molecule is generated by inversion symmetry, the center of inversion being situated at the middle of the bridging –CH2—CH2– bond. The dihedral angle between the amide group and the benzene ring is 52.4 (2)°. In the crystal, molecules are linked by two pairs of N—H...O hydrogen bonds forming a ladder-like structure propagating along thea-axis direction and enclosingR22(14) ring motifs. The compound was refined as a two-component twin [BASF = 0.18 (1)].

In the title compound, C20H18Cl4N2O2, the piperdine ring adopts a chair conformation. The dihedral angles between its mean plane and the two benzene rings are 45.5 (3) and 28.0 (3)°, while the benzene rings are inclined to one another by 54.5 (3)°. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along thea-axis direction. Neighbouring chains are linked by C—H...π interactions, forming double-stranded chains along [100].

In the title compound, C12H14O2, the benzene ring makes dihedral angles of 5.03 (8) and 5.37 (15)° with the mean planes of the but-3-en-2-one group and the ethoxy group, respectively. In the crystal, molecules are linked by two pairs of C—H...O hydrogen bonds forming inversion dimers, which enclose anR22(8) ring motif flanked by twoR21(7) loops.

The title compound, C13H16ClNO2, crystallized with two independent molecules in the asymmetric unit (AandB). The piperidinol ring in moleculeBis disordered over two positions with a site occupancy ratio of 0.667 (5):0.333 (5). In both molecules these rings have a chair conformation, including the minor component in moleculeB. Their mean planes are inclined to the benzene ring by 45.57 (13)° in moleculeA, and by 50.5 (4)° for the major component of the piperidine ring in moleculeB. In the crystal, the individual molecules are linked by O—H...O hydrogen bonds, forming chains ofAandBmolecules along the [100] direction. The chains are interlinked by C—H...O hydrogen bonds, forming ribbons.

The whole molecule of the title compound, C14H9NO6, is generated by twofold rotation symmetry; the twofold axis bisects the nitro group and the benzene ring. The nitro group is inclined to the benzene ring by 14.42 (9)°. The prop-2-yn-1-yl groups are inclined to the benzene ring by 13 (2)° and to each other by 24 (3)°; one directed above the plane of the benzene ring and the other below. In the crystal, molecules are linkedviapairs of C—H...O hydrogen bonds, forming inversion dimers with anR22(18) ring motif. The dimers are linked by further C—H...O hydrogen bonds, forming sheets lying parallel to (100).

The molecular structure of the title compound, C21H18O4, consists of a 3,4-dimethoxyphenyl ring and a naphthalene ring system linkedviaa prop-2-en-1-one spacer. The molecule is almost planar, with a dihedral angle between the benzene ring and the naphthalene ring system of 2.68 (12)°. There is an intramolecular O—H...O hydrogen bond involving the adjacent hydroxy and carbonyl groups. The molecule has anEconformation about the C=C bond and the carbonyl group issynwith respect to the C=C bond. In the crystal, molecules are linked by bifurcated C—H...(O,O) hydrogen bonds, enclosing anR21(6) ring motif, and by a further C—H...O hydrogen bond, forming undulating sheets extending inb-andc-axis directions. There are π–π interactions between the sheets, involving inversion-related naphthalene and benzene rings [intercentroid distance = 3.7452 (17) Å], forming a three-dimensional structure.

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)°. In the crystal, molecules are linked by O—H...N, N—H...O and C—H...O hydrogen bonds involving the water molecule, forming double-stranded chains propagating along [010].

In the title compound, 0.75C12H14ClNO2·0.25C12H14ClNO, which is an adduct comprising 0.75 4-hydroxypiperidin-1-yl or 0.25 4-piperidin-1-yl substituents on a common (4-chlorophenyl)methanone component; the dihedral angles between the benzene ring and the two piperidine rings are 51.6 (3) and 89.5 (7)°, respectively. The hydroxypiperidine ring is in a bisectional oriention (bi) with the phenyl ring. In the crystal, intermolecular O—H...O hydrogen bonds between the hydroxypiperidine group and the keto O atom lead to the formation of chains extending along thec- axis direction.

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 [359.8 (3)°] indicatessp2hybridization of the atom. In the crystal, O—H...O hydrogen bonds link the molecules, forming chains along [001].

The title compound, C12H18N2·0.5H2O, crystallizes with two independent organic molecules (AandB) in the asymmetric unit, together with a water molecule of crystallization. The diazepine rings in each molecule have a chair conformation. The dihedral angle between benzene ring and the mean plane of the diazepine ring is 21.15 (12)° in moleculeAand 17.42 (11)° in moleculeB. In the crystal, molecules are linked by N—H...O and O—H...N hydrogen bonds, forming zigzag chains propagating along [001].

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 11.28 (1)°, respectively, with those of the hydroxyphenyl and ethoxyphenyl rings. The ethoxy substituent forms a dihedral angle of 88.79 (2)° with the the prop-2-en-1-one group, which is found to be slightly twisted. In the crystal, phenolic O—H...O hydrogen bonds to the carbonyl O atom form a two-dimensional supramolecular network structure lying parallel to (010).

In the title compound, C20H16O3, the hydropyran 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.m.s. deviation = 0.020 Å). Its mean plane (all atoms) is inclined to the naphthalene ring system at a dihedral angle of 11.67 (1)°. The dihedral angle between the napthalene ring system and the phenyl ring is 71.84 (1)°. In the crystal, no diectional interactions beyond van der Waals contacts could be identified.

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 86.39 (14)°. The piperidine ring adopts a twisted boat conformation. No directional interactions could be detected in the crystal.

In the title compound, C21H24ClNO, the piperidine ring adopts a chair conformation. The two phenyl rings are inclined to one another by 20.7 (1)°, and are inclined to the mean plane of the four planar atoms of the piperidine ring by 87.64 (10) and 70.8 (1)°. The molecular structure features short intramolecular C—H...Cl and C—H...O contacts. In the crystal, there are no significant intermolecular interactions present.

In the title compound, C21H20FN3O5, the the pyrrolidine ring makes dihedral angles of 84.91 (6) and 62.38 (7)° with the oxindole unit and the fluorophenyl ring, respectively. The pyrrolidine ring assumes an envelope conformation with the spiro C atom as the flap. The crystal packing features weak N—H...N and C—H...O hydrogen bonds.