[PDF] Top 20 Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3 bis[2 methoxy 4 (prop 2 en 1 yl)phenoxy]propane
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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
... Hirshfeld surface. The most important inter- molecular interactions (Table 2) are H H contacts, contributing ...overall crystal packing, which is reflected in ... See full document
12
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
12
Crystal structure, Hirshfeld surface analysis and DFT studies of 2 [5 (4 methylbenzyl) 6 oxo 3 phenyl 1,6 dihydropyridazin 1 yl]acetic acid
... Pyridazinone derivatives are important biologically active heterocyclic compounds (Dubey et al., 2015; Akhtar et al., 2016), which have been the subject of many studies because of their widespread biological ... See full document
10
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1 methyl 3 (prop 2 yn 1 yl) 2,3 dihydro 1H 1,3 benzodiazol 2 one
... with 1-(prop-2-ynyl)-1H- benzoimidazol-2(3H)-one in the presence of tetra-n-butyl- ammonium bromide as catalyst and potassium carbonate as base, to give the title compound, I in good ...and ... See full document
11
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 4 [(prop 2 en 1 yloxy)methyl] 3,6 bis(pyridin 2 yl)pyridazine
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ... See full document
11
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
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
13
Crystal structure, Hirshfeld surface analysis and DFT studies of (E) 1 (4 bromophenyl) 3 (3 fluorophenyl)prop 2 en 1 one
... namely 3-(3-bromo- phenyl)-1-(4-bromophenyl)-prop-2-en-1-one (Teh et ...2010), 1-(4-bromophenyl)-3-(4-chlorophenyl)- ... See full document
12
Crystal structure, Hirshfeld surface analysis and computational studies of 5 [(prop 2 en 1 yl)sulfanyl] 1 [2 (trifluoromethyl)phenyl] 1H tetrazole
... anyl]-1H-tetrazole}diaquadicopper bis(tetrafluoroborate) ethanol solvate (JAHCUT; Slyvka et ...and bis{-5- ... See full document
9
Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of methyl 4 [3,6 bis(pyridin 2 yl)pyridazin 4 yl]benzoate
... the crystal, chains of molecules extending along the a-axis direction are formed by C22—H22C O1 v hydrogen bonds (Table ...(Table 1) and the ribbons are joined into stepped layers approximately parallel to ... See full document
13
Crystal structure and Hirshfeld surface analysis of (2E) 1 (3 bromophenyl) 3 (4 fluorophenyl)prop 2 en 1 one
... the Hirshfeld surfaces are given in Table ...the crystal is indicated by the pair of characteristic wings in the fingerprint plot delineated into C H/H C contacts ... See full document
8
Crystal structure and Hirshfeld surface analysis of (E) 3 (2 chloro 6 fluorophenyl) 1 (3 fluoro 4 methoxyphenyl)prop 2 en 1 one
... Chalcone derivatives possess a wide range of biological properties such as antibacterial (Jarag et al., 2011), anti- inflammatory (Mukherjee et al., 2001) and anti-oxidant (Arty et al., 2000) activities. As part of our ... See full document
9
Crystal structure and Hirshfeld surface analysis of (2E) 3 (4 chloro 3 fluorophenyl) 1 (3,4 dimethoxyphenyl)prop 2 en 1 one
... with distances equal to the sum of van der Waals radii, and the red and blue colours indicate distances shorter or longer than the van der Waals radii, respectively (Venkatesan et al., 2016). The overall two-dimensional ... See full document
9
Crystal structure and Hirshfeld surface analysis of (2E) 3 (3 bromo 4 fluorophenyl) 1 (3,4 dimethoxyphenyl)prop 2 en 1 one
... 2014). 1-(3,4-Dimethoxyphenyl) ethanone (0.01mol) and 3-bromo-4-fluorobenzaldehyde ...diffraction studies were obtained from an acetone solution by the slow evaporation technique at room ... See full document
9
Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E) 3 (4 fluorophenyl) 1 (4 nitrophenyl)prop 2 en 1 one
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ... See full document
9
Crystal structure and Hirshfeld surface analysis of (E) 3 (2 chlorophenyl) 1 (2,5 dichlorothiophen 3 yl)prop 2 en 1 one
... The title compound was synthesized by a reported procedure (Kumar et al., 2013a,b). 1-(2,5-Dichlorothiophen-3-yl)ethan- one (0.01 mol) (Harrison et al., 2010b) and 2-chloro- benzaldehyde (0.01 ... See full document
9
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
8
Crystal structure, Hirshfeld surface analysis and DFT study of (2Z) 2 (4 fluorobenzylidene) 4 (prop 2 yn 1 yl) 3,4 dihydro 2H 1,4 benzothiazin 3 one
... direction. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H H ...the crystal packing. ... See full document
11
Crystal structure and Hirshfeld surface analysis of (2E) 3 (3 chlorophenyl) 1 (3,4 dimethoxyphenyl)prop 2 en 1 one
... The overall two-dimensional fingerprint plot for the title compound and those delineated into H H, C H/H C, H O/O H, Cl H/H Cl and Cl C/C Cl contacts are illustrated in Fig. 5; the percentage contributions from the ... See full document
9
Molecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E) 1 (anthracen 9 yl) 3 (2 methoxyphenyl)prop 2 en 1 one and (E) 1 (anthracen 9 yl) 3 (3 fluoro 4 methoxyphenyl)prop 2 en 1 one
... Geometry . All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, ... See full document
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