[PDF] Top 20 Crystal structure, Hirshfeld surface analysis and DFT studies of 5 bromo 1 {2 [2 (2 chloroethoxy)ethoxy]ethyl}indoline 2,3 dione
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![Crystal structure, Hirshfeld surface analysis and DFT studies of 5 bromo 1 {2 [2 (2 chloroethoxy)ethoxy]ethyl}indoline 2,3 dione](data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==)
Crystal structure, Hirshfeld surface analysis and DFT studies of 5 bromo 1 {2 [2 (2 chloroethoxy)ethoxy]ethyl}indoline 2,3 dione
... (Fig. 6a) and those delineated into H H, H O/O H, H Br/Br H, H Cl/Cl H, H C/C H, O C/C O, C C and O Cl/Cl O contacts (McKinnon et al., 2007) are illustrated in Figs. 6(b)–(i), respectively, together with their relative ... See full document
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Crystal and geometry optimized structure, and Hirshfeld surface analysis of 1 (2 bromoethyl)indoline 2,3 dione
... the surface. This analysis identified the various intermolecular contacts (O—H, H—H, C—H, C—C and H—Br) and their relative contributions in the crystal ...In Hirshfeld surface diagrams, ... See full document
9
Crystal structure, Hirshfeld surface analysis and DFT studies of 6 [(E) 2 (thiophen 2 yl)ethenyl] 4,5 dihydropyridazin 3(2H) one
... the crystal and molecular structure of the title compound (Fig. 1), as well as an analysis of its Hirshfeld surface and DFT ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 1 (3,5 dichloro 2 hydroxyphenyl) 3 (5 methylfuran 2 yl)prop 2 en 1 one
... for 3-(furan-2-yl)-1-(2-hydroxyphenyl)prop-2-en-1-ones gave six ...namely: 3-(furan-2- ... See full document
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Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3 bis[2 methoxy 4 (prop 2 en 1 yl)phenoxy]propane
... 1,3-Dibromopropane (0.2 ml, 1.61 mmol) was added to a solution of eugenol (0.5 ml, 3.23 mmol), tetrabutylammonium chloride (50 mg) and sodium hydroxide solution (5%) in benzene as solvent (20 ml). The mixture was ... See full document
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Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2 chloroethyl 2 oxo 1 (prop 2 yn 1 yl) 1,2 dihydroquinoline 4 carboxylate
... The quinoline ring system is an important structural unit in naturally occurring quinoline alkaloids, therapeutics and synthetic analogues with interesting biological activities. Quinolone derivatives possess a variety ... See full document
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Crystal structure and Hirshfeld surface analysis of 1 (4 bromophenyl) 2 {[5 (pyridin 3 yl) 1,3,4 oxadiazol 2 yl]sulfanyl}ethan 1 one
... our studies in this area, we now describe the synthesis and structure of the title compound (I), a product of the condensation reaction between alcoholic solutions of ... See full document
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Crystal structure, Hirshfeld surface analysis and DFT studies of 1 [r 2,c 6 diphenyl t 3 (propan 2 yl)piperidin 1 yl]ethan 1 one
... A search of the Cambridge Structural Database (CSD, version 5.39; Groom et al., 2016) using piperidine as the main skeleton revealed the presence of more than 30 records with different substituents on the piperidine ... See full document
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Crystal structure and Hirshfeld surface analysis of methyl 4 [(E) 2 (5 bromo 2 methoxybenzylidene)hydrazinyl] 3 nitrobenzoate
... The title compound was synthesized in one step by heating the hydrazine derivative 3-nitrobenzohydrazide (0.181 mg) with a slight excess of 5-bromo-2-methoxybenzaldehyde (0.215 mg) in an ... See full document
9
Crystal structure, DFT and Hirshfeld surface analysis of (E) N′ [(1 chloro 3,4 dihydronaphthalen 2 yl)methylidene]benzohydrazide monohydrate
... (0.01 mol) in ethanol (5 ml) and few drops of acetic acid for 8 h. The reaction mixture was then cooled to room tempera- ture, excess ethanol was removed under vacuum and the residue was quenched with ice. The ... See full document
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Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 5,5 diphenyl 1,3 bis(prop 2 yn 1 yl)imidazolidine 2,4 dione
... 6–311G(d,p) basis set (Becke, 1993) as implemented in GAUSSIAN 09 (Frisch et al., 2009). The theoretical and experimental results are in good agreement (Table 4). The highest occupied molecular orbital (HOMO), acting as ... See full document
12
Crystal structure, Hirshfeld surface analysis and DFT studies of ethyl 2 {4 [(2 ethoxy 2 oxoethyl)(phenyl)carbamoyl] 2 oxo 1,2 dihydroquinolin 1 yl}acetate
... The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H H ...the crystal packing. ... See full document
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Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1 (1,3 benzothiazol 2 yl) 3 (2 hydroxyethyl)imidazolidin 2 one
... The main aim of these computations is to provide an inter- pretation of the experimental results. For this purpose, the structural parameters of equilibrium geometry for I in the gas phase have been computed using the ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 3 (2 chloro 4 fluorophenyl) 1 (2,5 dichlorothiophen 3 yl)prop 2 en 1 one
... Hirshfeld surfaces and fingerprint plots were generated for the title compound based on the crystallographic information file (CIF) using CrystalExplorer (McKinnon et al., 2007). Hirsh- feld surfaces enable the ... See full document
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1 [(2 Naphthylsulfonyl)oxy]pyrrolidine 2,5 dione
... sulfonic acid and N-hydroxysuccinimide. The N atom retains a flattened pyramidal geometry. The C atoms of the succinic ring are coplanar and the N atom is slightly displaced from their plane, leading to a pseudo-envelope ... See full document
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Synthesis, crystal structure and Hirshfeld surface analysis of 2 chloro 3 [(E) (2 phenylhydrazinylidene)methyl]quinoline
... added dropwise with magnetic stirring at 273 K, to anhydrous N,N-dimethylformamide (DMF) (10 ml, 135 mmol) in a double-necked flask. Once the addition was complete, the temperature was allowed to rise and the reaction ... See full document
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Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2 (1 decyl 2 oxoindolin 3 ylidene)propanedinitrile
... (1H-indole-2,3- dione) represents an important structural subunit for the discovery of new drug candidates (Pandeya et ...the 3-position of isatin is known to be active in various condensation reactions and ... See full document
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Crystal structure of 5 (5 chloro 2 hydroxybenzoyl) 2 (2 methyl 1H indol 3 yl)nicotinonitrile
... For applications of acrylate derivatives, see: Barden (2011); Chai et al. (2006); Nieto et al. (2005); Singh et al. (2000); Andreani et al. (2001); Quetin-Leclercq (1994); Mukho- padhyay et al. (1981). For related ... See full document
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(2Z) 3 Hydroxy 1 (pyridin 2 yl) 3 (pyridin 3 yl)prop 2 en 1 one: crystal structure and Hirshfeld surface analysis
... the Hirshfeld surface mapped over electrostatic potential, Fig. 3, the negative potentials around the oxygen atoms of the hydroxy and carbonyl groups as well as about the nitrogen atoms of pyridyl ... See full document
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A Hirshfeld Surface Analysis and Crystal Structure of 2’ [1 (2 Fluoro Phenyl) 1H tetrazol 5 Yl] 4 Methoxy Biphenyl 2 Carbaldehyde
... thods using SHELXS-97 [22,23]. All the non-hydrogen atoms were revealed in the Fourier map itself. Full-ma- trix least squares refinement using SHELXL-97 [22,23] with isotropic temperature factors for all the atoms was ... See full document
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