[PDF] Top 20 4 (4 Acetyl 5 methyl 1H 1,2,3 triazol 1 yl)benzonitrile: crystal structure and Hirshfeld surface analysis
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4 (4 Acetyl 5 methyl 1H 1,2,3 triazol 1 yl)benzonitrile: crystal structure and Hirshfeld surface analysis
... The Hirshfeld surface calculations for (I) were performed in accord with related studies (Caracelli et ...(Table 1) in the formation of three-dimensional architecture as discussed above, the mol- ... 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
... Figure 4 represents the ORTEP diagram of the title ...(Table 2). And, Figure 5 shows the packing of the molecules are arranged in the fishing net ...in crystal structure ...−y, 1 ... See full document
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Crystal structure and Hirshfeld surface analysis of ethyl 2 {[4 ethyl 5 (quinolin 8 yloxymethyl) 4H 1,2,4 triazol 3 yl]sulfanyl}acetate
... (0.01 mol) was added. After refluxing for 12 h, the formed precipitate was filtered off and recrystallized from ethanol to give the title compound (5) with moderate yield (75%, m.p. 284 K). Single crystals of the ... See full document
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Crystal structure and Hirshfeld surface analysis of 4 [4 (1H benzo[d]imidazol 2 yl)phenoxy]phthalonitrile dimethyl sulfoxide monosolvate
... and Hirshfeld surface analysis of zinc phthalo- cyanines carrying benzimidazole groups through oxygen bridges to a Zn–Pc core (Sen et ...and Hirshfeld surface analysis of a ... See full document
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Crystal structure and Hirshfeld surface analysis of 3 (4 methoxyphenyl) 1 methyl 4 phenyl 1H pyrazolo[3,4 d]pyrimidine
... the crystal, a combination of C9—H9 N2 hydrogen bonds between aromatic hydrogen atoms and one of the pyrimidine N atoms as well as C12—H12B O1 hydrogen bonds between a methyl H atom and the methoxy O atoms ... See full document
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4 [(1 Benzyl 1H 1,2,3 triazol 4 yl)methoxy]benzene 1,2 dicarbonitrile: crystal structure, Hirshfeld surface analysis and energy minimization calculations
... mol 1 higher in energy than the energy-minimized structure which has a syn disposition of the outer rings, enabling intramolecular – ...the crystal, methylene-C—H N(triazolyl) and carbonitrile- N ... 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
... and 2-{5-[(1H-1,2,4-triazol-1-yl)-methyl]-1,3,4-oxadiazol-2-ylthio}- 1-(2,4-dichlorophenyl)ethanone (III) (Xu et ...the crystal of (II), the molecules ... See full document
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Crystal structure and Hirshfeld surface analysis of 1 (4 chlorophenyl) 2 {[5 (4 chlorophenyl) 1,3,4 oxadiazol 2 yl]sulfanyl}ethanone
... the crystal, molecules are connected by C—H N hydrogen interactions, forming undulating ribbons parallel to the b axis (Table 1, ...Fig. 2). The importance of these inter- actions in stabilizing the ... See full document
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Crystal structure analysis of [5 (4 methoxyphenyl) 2 methyl 2H 1,2,3 triazol 4 yl](thiophen 2 yl)methanone
... the Hirshfeld surface (Spackman & Jayatilaka, ...compound 1 (Fig. 4) shows that the centres of both the triazole and thiophene five-membered rings have nearly neutral ESP values ...the ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 4 {[2 (4 hydroxybenzoyl)hydrazin 1 ylidene]methyl}pyridin 1 ium nitrate
... the crystal, cations and anions are linked via intermolecular O— H O and bifurcated N—H O hydrogen bonds, forming a two-dimensional network parallel to ...three-dimensional structure. The Hirshfeld ... See full document
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Crystal structure and Hirshfeld surface analysis of diethyl 2 [4 (4 fluorophenyl) 2 methyl 4 oxobutan 2 yl]malonate
... (Fig. 1, Table 1) and short O3 O7 contact [3.007 (2) A ˚ ...sp 3 -hybridized atoms adopt staggered conformations, thus indicating that steric tensions are absent from this ... See full document
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Ethyl 2 (4 benzyl 3 methyl 6 oxo 1,6 dihydropyridazin 1 yl)acetate: crystal structure and Hirshfeld surface analysis
... by methyl- and phenyl-C—H O(ring carbonyl) and phenyl-C— H O(ester carbonyl) ...The analysis of the calculated Hirshfeld surface indicates the dominance of H H contacts to the overall ... See full document
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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
1 [5 Methyl 1 (4 nitrophenyl) 1H 1,2,3 triazol 4 yl]ethanone
... 1-Azido-4-nitrobenzene (0.01 mol) was treated with acetyl acetone (0.01 mol) in methanol (10 ml) and the mixture was cooled to 0 °C. Sodium methoxide (0.01 mol) was added under inert atmosphere to ... 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
... for 2- pyrazoline derivatives gave 134 hits, of which 37 are 3,5- disubstituted (only organic molecules were ...three 2-pyrazoline derivatives were found with substi- tuted benzene rings at position ... See full document
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Crystal structure and Hirshfeld surface analysis of 4 [4 (1H benzo[d]imidazol 2 yl)phenoxy]phthalonitrile monohydrate
... the crystal, O—H N hydrogen bonds link molecules into a two-dimensional network parallel to ...(100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to quantify the ... 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
... purification. 2-Acetyl-4-methyl pyridine ...to 4-methyl-3-thiosemicarbazide ...single crystal X-ray diffraction analysis were obtained by recrystallization ... 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
... contacts with distances equal to the sum of van der Waals radii, while 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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Crystal structure and Hirshfeld surface analysis of 1 [(1 butyl 1H 1,2,3 triazol 4 yl)methyl] 3 methylquinoxalin 2(1H) one
... To a solution of 3-methyl-1-(prop-2-ynyl)-3,4-dihydro- quinoxalin-2(1H)-one (0.68 mmol) in ethanol (15 mL) was added 1-azidobutane (1.03 mmol). The reaction mixture was ... See full document
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4 {[1 (4 Ethoxyphenyl) 5 methyl 1H 1,2,3 triazol 4 yl]diphenylmethyl}morpholine
... solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X- SEED (Barbour, 2001); software used to prepare material for publication: ... See full document
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