[PDF] Top 20 Crystal structure and Hirshfeld surface analysis of 1 [(1 butyl 1H 1,2,3 triazol 4 yl)methyl] 3 methylquinoxalin 2(1H) one
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Crystal structure and Hirshfeld surface analysis of 1 [(1 butyl 1H 1,2,3 triazol 4 yl)methyl] 3 methylquinoxalin 2(1H) one
... contacts with distances equal to the sum of van der Waals radii, and the red and blue colours indicate distances shorter (in close contact) or longer (distant contact) than the sum of the van der Waals radii, ... See full document
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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
... The syntheses of several N-substituted benzimidazol-2-one analogues have been reported (Saber et al., 2018a,b; 2020; Belaziz et al., 2012; Bouayad et al., 2015; Belaziz et al., 2013). In a search of the ... See full document
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Crystal structure and Hirshfeld analysis of 2 [bis(1 methyl 1H indol 3 yl)methyl]benzoic acid
... 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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1 (4 Methoxyphenyl) 3 (1H 1,2,4 triazol 1 yl)propan 1 one
... Many triazole compounds have good fungicidal and plant growth regulating activities (Xu et al., 2002). In addition, according to empirical data (Xu et al., 2004), the presence of an accessible triazole ring is conducive ... See full document
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Crystal structure of 3 {5 [3 (4 fluorophenyl) 1 isopropyl 1H indol 2 yl] 1H pyrazol 1 yl}indolin 2 one ethanol monosolvate
... = 4-nitrophenyl (NUHNAH), 2-hydroxyphenyl (NUHNEL), 4-methoxyphenyl (NUHNIP) and 4-chlorophenyl (NUHNOV) (Kalalbandi et ...the 4-fluorophenyl ring of the fluvas- tatin nucleus is ... See full document
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Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R) 3 (3 amino 1H 1,2,4 triazol 1 yl) 2 hydroxy 3 phenylpropanoate
... The structure in the gas phase of 1 was optimized by means of density functional ...frequency analysis of 1 were performed using the Gaussian 16 program (Frisch et ... See full document
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Crystal structure and Hirshfeld surface analysis of 1 benzyl 3 (prop 2 yn 1 yl) 2,3 dihydro 1H 1,3 benzodiazol 2 one
... The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H H ... See full document
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Crystal structure and Hirshfeld surface analysis of 1 {[2 oxo 3 (prop 1 en 2 yl) 2,3 dihydro 1H 1,3 benzodiazol 1 yl]methyl} 3 (prop 1 en 2 yl) 2,3 dihydro 1H 1,3 benzodiazol 2 one
... acceptors in the dominant C—H O hydrogen bonds; they also appear as blue and red regions corresponding to positive and negative potentials on the HS mapped over electrostatic potential (Spackman et al., 2008; Jayatilaka ... See full document
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Crystal structure, Hirshfeld surface analysis and DFT studies of 1 benzyl 3 [(1 benzyl 1H 1,2,3 triazol 5 yl)methyl] 2,3 dihydro 1H 1,3 benzodiazol 2 one monohydrate
... and crystal structures of the title compound along with the results of the Hirshfeld surface analysis and the density functional theory (DFT) computational calculations carried out at the ... See full document
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Synthesis, crystal structure and Hirshfeld surface analysis of 4 [3 (4 hydroxyphenyl) 4,5 dihydro 1H pyrazol 5 yl] 2 methoxyphenol monohydrate
... Chalcones are one of the most important classes of flavonoids. Natural and synthetic chalcone derivatives have shown a variety of promising biological activities such as anti-inflam- matory, anti-gout, ... See full document
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Crystal structure and Hirshfeld surface analysis of ethyl 2 {4 [(3 methyl 2 oxo 1,2 dihydroquinoxalin 1 yl)methyl] 1H 1,2,3 triazol 1 yl}acetate
... used. Analysis of 226 reflections having I/σ(I) > 12 and chosen from the full data set with CELL_NOW (Sheldrick, 2008) showed the crystal to belong to the triclinic system and to be twinned by a 176° ... See full document
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4 (4 Acetyl 5 methyl 1H 1,2,3 triazol 1 yl)benzonitrile: crystal structure and Hirshfeld surface analysis
... The 1,2,3-triazoles comprise an interesting class of hetero- cyclic compounds, with diverse applications in biological and material chemistry (Struthers et al., 2010; Bonandi et al., 2017; Dheer et al., 2017). In ... See full document
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2 (Quinoxalin 2 yl) 1 [2 (quinoxalin 2 yl)methyl] 1H benzimidazole
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of ... See full document
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3 Hydroxy 1 methyl 2 [4 (piperidin 1 yl)phenyl]quinolin 4(1H) one
... solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for ... See full document
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1 (4 Chlorophenyl) 3 (1H 1,2,4 triazol 1 yl)propan 1 one
... solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to re®ne structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: ... See full document
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1 (4 Hydroxyphenyl) 3 (1H 1,2,4 triazol 1 yl)propan 1 one
... solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to re®ne structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: ... See full document
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1 (4 Phenyl 3 thioxo 1,2,4 triazolidin 1 yl) 2 (1H 1,2,4 triazol 1 yl)ethanone
... Bond lengths and angles of the triazole ring (Table 1) are in agreement with the values in our previous report of a similar structure (Xu et al., 2005). The C S distance is essentially the same as the mean ... See full document
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Crystal structure of 1 methyl 3 [2,2,2 trifluoro 1 (1 methyl 1H indol 3 yl) 1 phenylethyl] 1H indole
... The incorporation of trifluoromethyl groups in active organic compounds may enhance the chemical, physical, and biological properties because the addition of trifluoromethyl group can improve the metabolic stability and ... See full document
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1 (3 Nitrophenyl) 3 (1H 1,2,4 triazol 1 yl)propan 1 one
... A molecular view of the title compound, (I), is shown in Fig. 1. The bond lengths and angles are within normal ranges (Allen et al., 1987) and compare well with those reported for related compounds (Wan, Li, Li ... See full document
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3 Méthyl 1 (pyridin 2 yl) 4 (1 pyridin 2 yl 3 méthyl 1H pyrazol 5 yl) 2H 3 pyrazolin 5(1H) one
... La 3-meÂthyl-1-(pyridin-2-yl)-4-(1-pyridin-2-yl-3-meÂthyl-1H- pyrazol-5-yl)-2H-3-pyrazolin-5(1H)-one, (I), est obtenue par ... See full document
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