[PDF] Top 20 Crystal structure, DFT study and Hirshfeld surface analysis of 1 nonyl 2,3 dihydro 1H indole 2,3 dione
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Crystal structure, DFT study and Hirshfeld surface analysis of 1 nonyl 2,3 dihydro 1H indole 2,3 dione
... or indole-1H-2,3-dione, commonly known as isatin, is a well-known natural product found in plants of genus Isatis and in Couropita guianancis aubl (Da Silva et ...current structure was ... See full document
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Crystal structure, Hirshfeld surface analysis, interaction energy and DFT studies of (2Z) 2 (2,4 dichlorobenzylidene) 4 nonyl 3,4 dihydro 2H 1,4 benzothiazin 3 one
... optimized structure of the title compound, (I), in the gas phase was generated theoretically via density functional theory (DFT) using the standard B3LYP functional and 6– 311G(d,p) basis-set calculations ... 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
... for 1 (Fig. 3) with those from the crystallographic study (Table 2), it is evident that the B3LYP-optimized geometry shows little deviation from the X-ray ...the structure comparer ... See full document
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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
... with that of its (1-butyl-1H-1,2,3-triazol-5-yl)methyl isomer shows that the latter has a U shape with the R group extending back over the bicyclic unit as the result of an intramolecular C—H O hydrogen ... See full document
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Crystal structure, DFT calculations and Hirshfeld surface analysis of 3 (4 methylphenyl) 6 nitro 1H indazole
... A search of the Cambridge Structural Database (Version 5.39; Groom et al., 2016) found 70 structures of indazoles not containing a substituent on the secondary nitrogen atom and not ligands in metal complexes. Of these, ... 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
... 2011a) and IV (AGAXOX; Kandri Rodi et al., 2013). In the title compound, the C—N bonds to the exocyclic groups are 1.4526 (14) and 1.4545 (19) A ˚ while in II–IV the corre- sponding distances range from 1.445 (3) ... 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
... 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 (distinct contact) than the van der Waals radii, respectively ... See full document
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The 1:1 co crystal of 2 bromonaphthalene 1,4 dione and 1,8 dihydroxyanthracene 9,10 dione: crystal structure and Hirshfeld surface analysis
... the structure of 2-bromonaphthoquinone has only been reported on one previous occasion, namely in its pure form (Gaultier & Hauw, ...This structure presents the same features as the molecule in ... See full document
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Crystal structure, Hirshfeld surface analysis and DFT studies of 2 [5 (4 methylbenzyl) 6 oxo 3 phenyl 1,6 dihydropyridazin 1 yl]acetic 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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Crystal and geometry optimized structure, and Hirshfeld surface analysis of 1 (2 bromoethyl)indoline 2,3 dione
... Isatin (1H-indole-2,3-dione) is an endogenous compound that has been identified in humans and possesses a wide range of biological activities, such as anxiogenic and sedative activities. It serves as ... See full document
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Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of (S) 10 propargylpyrrolo[2,1 c][1,4]benzodiazepine 5,11 dione
... The overall two-dimensional fingerprint plot, Fig. 6a, and those delineated into H H, H C/C H, H O/O H, C C and H N/N H contacts (McKinnon et al., 2007) are illustrated in Fig. 6 b–f, respectively, together with their ... See full document
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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
... and crystal structure of the title compound, along with the Hirshfeld surface (HS) analysis and density functional theory (DFT) computational calculations carried out at the ... 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
... Bogdanov et al., 2013)]. In these, the indole fragment varies from being planar to having a dihedral angle between the two constituent rings of up to 3.30 . The substituent on the ring nitrogen atom is generally ... See full document
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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
... (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 structure, Hirshfeld surface analysis and DFT studies of (E) 1 (4 bromophenyl) 3 (3 fluorophenyl)prop 2 en 1 one
... the DFT/B3LYP/6–311 G++(d,p) level of ...molecular structure it indicates the strongest repulsion site (electrophilic attack), whereas the strongest attraction regions (nucleophilic attack) portrayed by 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
... 1.0 mmol) at room temperature. The reaction was monitored using TLC. After removal of the inorganic salt by filtration, the solution was evaporated under reduced pressure. The residue was separated by chromatography on a ... See full document
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Crystal structure and Hirshfeld surface analysis of 1 (2,4 dichlorobenzyl) 5 methyl N (thiophene 2 sulfonyl) 1H pyrazole 3 carboxamide
... S—C bond linking the ring to the sulfonyl unit. The dichlorobenzene group is also disordered over two sets of sites with the same occupancy ratio. The molecular conformation is stabilized by intramolecular C—H Cl and C— ... See full document
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Crystal structure and Hirshfeld surface analysis of 2 (1H indol 3 yl)ethanaminium acetate hemihydrate
... core. Indole analogues, especially of tryp- tamine derivatives, have been found to be polyamine site antagonists at the N-methyldaspartate receptor (Worthen et ...2001). Indole and its derivatives are ... See full document
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Crystal structure and Hirshfeld surface analysis and of 2 ammoniumylmethyl 1H benzimidazol 3 ium chloride monohydrate
... The crystal packing of the title compound features extensive hydrogen bonding (Table 1 and ...and 2) involving all three O atoms and all nine N ... 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
... 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 van der Waals radii, respectively (Venkatesan et al., ... See full document
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