X-ray powder diffraction data for a new thiophene chalcone obtained by a Claisen-Schmidt reaction

Chalcones and their heterocyclic derivatives have gained considerable importance in recent years due to their wide range of pharmacological properties including anti-AIDS agents, anti-bacterial, anti-malarial, anti-inflammatory, anti-leishmanial, anti-oxidant, anti-cancer, anti-tuberculosis anti-microbial activity. These important compounds are conventionally synthesized by Claisen-Schmidt condensation reaction in which aldehyde reacted with acetophenone in the presence of aqueous alkaline bases. Hence the importance of characterizing new derivatives using different techniques both spectroscopic and diffractometric to know their molecular and crystalline structure, but also techniques that allow to study their biological properties to know their possible applications. X-ray powder diffraction is the technique most widely used for the identification of crystalline materials and hence the importance of reporting powder patterns in the Powder Diffraction File database. Therefore, the objective of this investigation is to obtain and reported good quality X-ray powder diffraction data (d-spacing and relative intensity of observed hkl reflections) of the new hetererocyclic chalcone derivative; (E)-3-(5-bromo thiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-2-propen-1-one. This new compound was synthesized by Claisen-Schmidt condensation method among a series of thiophene derivative chalcones as potential anti-cancer and anti-microbial agents. The powder pattern was indexed in the monoclinic space group P21/n with unit cell parameters a= 4.0323(7) Å, b= 13.551(3) Å, c= 23.511(5) Å, β= 94.27(1), Z = 4, V= 1281.1(3) Å3, and figures of merit M20= 18.2 and F30= 47.6 (0.0143, 44). All measured lines were indexed and are consistent with the monoclinic space group

Synthesis and structural study of the ionic ensemble (RS)-nipecotic acid: oxalic acid: water

Multi-component crystals have been studied during recent years from the applications points of view. Particularly are useful in the case of pharmaceutical co-crystals due they play a significant role in the development of new drugs. These materials are considered good alternatives to existing pharmaceutical formulations, as they may help to improve pharmacological properties such assolubility, stability and bioavailability. Single-crystal X-ray diffraction was used to examine the nature of non-covalent interactions in the multi-component crystal (RS)-nipecotic: oxalic acid: water (1:1:1).All three entities are linked by intermolecular interactions. The crystals are orthorhombic, space group Pbca, with a = 11.184(4) Å, b = 11.895(4) Å, c = 16.781(6) Å, V = 2232.4(1) Å3, Z = 8. In this structure, an ionic ensemble assisted by hydrogen bonds, the molecules are connected by O-H.........O and N-H.........O hydrogen bonds, forming linearsemi-oxalate-semi-oxalate chains with intercalated R and S nipecotic molecules. The combination of these intermolecular interactions leads to the formation of a molecular assembly which can be described as a two-dimensional bilayer-like arrangement

Structural characterization and hirshfeld surface analysis of the pyrazoline 1-(3-(4-iodophenyl)-5-(3 methylthiophen-2-yl)-4,5- dihydro-1h-pyrazol-1-yl)ethan-1-one

The pyrazoline compound 1-(3-(4-iodophenyl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazol-1yl)ethan-1-one has been synthesized, characterized by spectroscopic techniques and it structure confirmed by X-ray diffraction studies. This compound crystallize in the monoclinic system with space group I2/a, Z = 8, and unit cell parameters a = 25.4315(13) angstrom, b = 5.1216(3) angstrom, c = 26.2639(14) angstrom, beta = 105.767(5)degrees, V = 3292.2(3) angstrom(3). The crystal packing is dominated by cohesive weak C/H center dot center dot center dot pi interactions among neighboring molecules producing an efficient packing with 65.5% of occupied space. Hirshfeld surface analysis and 2D fingerprint plots were used for visually analyzing intermolecular interactions in the crystal structure

Non-covalent interactions and spectroscopic study of chalcone derivative 1-(4-chlorophenyl)-3-(5-methylfuran-2-yl) prop-2-en-1-one

Flavonoids are an object of continuously growing interest because of their simple structure and abundance in nature. Among flavonoids; chalcone derivatives have been identified as very useful compounds, showing a variety of bioactivity and nonlinear optical activity. A combined experimental and theoretical study of a newly synthesized heterocyclic chalcone derivative chemically named as 1-(4-chlorophenyl)3-(5-methylfuran-2-yl) prop-2-en-1-one (CPMFP) has been characterized using FT-IR, FT-Raman and UV-Vis spectroscopy (113)and their experimental results were analyzed in the light of theoretical results obtained by density functional method. The comparison of experimental and calculated UV-Vis absorption spectrum, HOMO-LUMO energy gap and related parameters describing the electronic transitions has been discussed. The first order hyperpolarizability has been calculated using the finite field approach which shows the feeble nonlinear optical behavior of the title compound. The natural bond orbital (NBO) analysis has revealed the bonding-antibonding interactions present in the title compound. The possible sites for the electrophilic/nucleophilic attack have been predicted through the molecular electrostatic potential surface map. In addition to this, a complete quantum theory of atom in molecule (QTAIM) and multi-wavefunction (Multiwfn) analysis of monomer and dimer models of CPMFP has been performed which showed the strength and type of inter/intra molecular interactions present in the title compound

Synthesis, characterization, structural elucidation and Hirshfeld surface analysis of (E)-3-(3-methylthiophen-2-yl)-1-(pyrazin-2-yl)prop-2-en-1-one

The title compound (E)-3-(3-methylthiophen-2-yl)-1-(pyrazin-2-yl)prop-2-en-1-one was synthesized and the product obtained was characterized by spectroscopic techniques and finally the structure was confirmed by X-ray diffraction technique. The compound crystallizes in the monoclinic crystal system with the space group P21/c with the unsaturated keto group in a -syn-iperiplanar conformation with respect to the olefinic double bond. Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to examine molecular shapes

Antitubercular and antimicrobial activity of nh4vo3 promoted 1,4-dihydropyridine incorporated 1,3,4-Trisubstituted pyrazole

Background: A new series of pyrazole containing 1,4-dihydropyridine derivatives 5a-i and 6a-i were synthesized from substituted acetylated aryls and substituted phenylhydrazine by the multistep reaction. Method: The target compounds 1,4-dihydropyridine derivatives were obtained from green synthesis of 1,3-disubstituted phenyl-1H-pyrazole-4-carbaldehydes 4a-i with ethyl acetoacetate and methyl acetoacetate at higher temperatures in the presence of ammonium acetate and the catalytic amount of ammonium metavanadate (NH4VO3). The role of ammonium metavanadate was increases rate of the reaction and obtained high yields. Result: Structures of newly synthesized 1,4-dihydropyridine moiety containing pyrazole derivatives were confirmed by FT-IR, NMR and Mass spectral studies. The structure of compound 5b was confirmed by S-XRD study. Further, these compounds were tested for in-vitro antitubercular and antimicrobial studies. Compounds 5a, 5b, 5i, 6a, 6b, 6g, 6h, and 6i were found to be active against all the bacterial microorganisms. Conclusion: The above mentioned compounds have shown lowest MIC ranging between 3.12-12.5 μg/ml against Mycobacterium tuberculosis and MIC values ranging between 7.8- 15.6 μg/ml for Mycobacterium smegmatis, Staphylococcus aureus and Pseudomonas aeruginosa. For the control of life threatening diseases such as tuberculosis, these eight compounds may be strongly promising synthetic compounds

Synthesis of geranyl propionate in a solvent-free medium using Rhizomucor miehei lipase covalently immobilized on chitosan-graphene oxide beads

The chemical route of producing geranyl propionate involves the use of toxic chemicals, liberation of unwanted by-products as well as problematic separation process. In view of such problems, the use of Rhizomucor miehei lipase (RML) covalently bound onto activated chitosan–graphene oxide (RML-CS/GO) support is suggested. Following analyses using Fourier transform infrared spectroscopy, field emission scanning electron microscopy, transmission electron microscopy, and thermogravimetry, properties of the RML-CS/GO were characterized. A response surface methodological approach using a 3-level-four-factor (incubation time, temperature, substrate molar ratio, and stirring rate) Box–Behnken design was used to optimize the experimental conditions to maximize the yield of geranyl propionate. Results revealed that 76 ± 0.02% of recovered protein had yielded 7.2 ± 0.04 mg g−1 and 211 ± 0.3% U g−1 of the maximum protein loading and esterification activity, respectively. The actual yield of geranyl propionate (49.46%) closely agreed with the predicted value (49.97%) under optimum reaction conditions (temperature: 37.67°C, incubation time: 10.20 hr, molar ratio (propionic acid:geraniol): 1:3.28, and stirring rate: 100.70 rpm) and hence, verifying the suitability of this approach. Since the method is performed under mild conditions, the RML-CS/GO biocatalyst may prove to be an environmentally benign alternative for producing satisfactory yield of geranyl propionate