[PDF] Top 20 Crystal and geometry optimized structure, and Hirshfeld surface analysis of 1 (2 bromoethyl)indoline 2,3 dione
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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 a ... 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
... mg, 1 mmol) and triethyl amine ...added 2 4-dibromaceto- phenone (278 mg, 1 ...After 2 h, the precipitate that had formed was separated, washed with ethanol and recrystallized from methanol ... 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
... 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 ... See full document
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Crystal structure and Hirshfeld surface analysis of ethyl 2 [5 (3 chlorobenzyl) 6 oxo 3 phenyl 1,6 dihydropyridazin 1 yl]acetate
... 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 ... See full document
9
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 acetic acid ... See full document
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Crystal structure and Hirshfeld surface analysis of 2 (1H indol 3 yl)ethanaminium acetate hemihydrate
... 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 ... See full document
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Crystal structure and Hirshfeld surface analysis of (2E) 3 (3 bromo 4 fluorophenyl) 1 (3,4 dimethoxyphenyl)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 ... 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 B3LYP/6- ... See full document
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N′ [1 (5 Bromo 2 hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis
... the crystal lattice exerts a great influence on the packing of (I) owing to the involvement of all of its atoms in conventional hydrogen bonds as well as short interatomic contacts (Table ...the surface ... See full document
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3 Methyl 1 {(E) [1 (4 methylpyridin 2 yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis
... 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 ... See full document
9
(E) 3 {[(2 Bromo 3 methylphenyl)imino]methyl}benzene 1,2 diol: crystal structure and Hirshfeld surface analysis
... 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 ... 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
... equilibrium geometry for I in the gas phase have been computed using the B3LYP functional level of theory and the 6-31G (d,p) basis set (Becke, 1993) imple- mented in GAUSSIAN-09 (Frisch et ...a geometry ... See full document
12
Crystal structure and Hirshfeld surface analysis of ethyl 2 {[4 ethyl 5 (quinolin 8 yloxymethyl) 4H 1,2,4 triazol 3 yl]sulfanyl}acetate
... 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 ... 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
... (2E)- 1-(5-chlorothiophen-2-yl)-3-(4-ethylphenyl)prop-2-en-1-one [(I); Naik et ...ethylphenyl)prop- 2-en-1-one [(II); Naik et al., 2015], (2E)-1- ... 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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(E) 1 (Anthracen 9 yl) 3 (2 chloro 6 fluorophenyl)prop 2 en 1 one: crystal structure and Hirshfeld surface analysis
... The molecular structure of the title chalcone is shown in Fig. 1. The enone moiety (O1/C7–C9) adopts an E conformation with respect to the C7 C8 bond. The anthracene ring system (C10–C23) is twisted at 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
... (E)-3-(phenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en- 1-one as the main skeleton revealed the presence of three structures containing a similar 2,5-dichlorothiophene–chal- cone ... 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
... (14) ring motif. The dimers are linked by C—H O hydrogen bonds, generating ribbons propagating along the c-axis direction. The intermolecular interactions were additionally investigated using Hirshfeld ... 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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Synthesis, Single Crystal X ray and Hirshfeld Surface Analysis of (2 (methylthio) thiophen 3 yl)(thiophen 2 yl)methanone
... single crystal of dimensions ...of 2 s, the sample to detector distance of ...The structure was solved by direct methods and refined by full- matrix least squares method on F 2 using SHELXS ... See full document
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