[PDF] Top 20 Ethyl 2 amino 1 (4 fluorophenyl) 5 oxo 4,5 dihydro 1H pyrrole 3 carboxylate: crystal structure and Hirshfeld surface analysis
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Ethyl 2 amino 1 (4 fluorophenyl) 5 oxo 4,5 dihydro 1H pyrrole 3 carboxylate: crystal structure and Hirshfeld surface analysis
... The two-dimensional fingerprint plots (Rohl et al., 2008) for the title molecule are shown in Fig. 7. The inter atomic H H contacts appear as scattered points over the larger part of the plot along with one distinct ... See full document
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2 (2 Fluoro 5 methylphenyl) 2 oxo 1 (1H 1,2,4 triazol 1 yl)ethyl morpholine 4 carbodithioate
... the crystal structure, molecules are linked into ribbons parallel to the b axis ...(Fig. 2) by C12—H12B···O2 and C13—H13A···N4 hydrogen bonds (Table ...x, 1 − y, 1 − z) = ... 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
... (Fig. 2), supplemented by C15—H15 O1 contacts, forming chains extending parallel to the c axis ...(Fig. 2). A weak C20— H20B Cg2 (x + 1, y, z + 1; Cg2 is the centroid of the C1–C6 phenyl ring) ... See full document
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Crystal structure of 4 amino 5 fluoro 2 oxo 2,3 dihydropyrimidin 1 ium 3 hydroxypyridine 2 carboxylate
... a 5-fluorocytosinium cation and a 3-hydroxypicolinate anion ...(Fig. 1). The 5-fluorocytosine molecule is protonated at N3, as is evident from the increase in the internal angle at N3 from ... See full document
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Crystal structure of ethyl 2 (5 amino 1 benzenesulfonyl 3 oxo 2,3 dihydro 1H pyrazol 2 yl)acetate
... The structure analysis confirms the formation of compound 4 (Fig. 1). The molecule displays an intramolecular hydrogen bond of the form N—H O S, and the intramolecular contact H12A O2 is also ... 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
... A mixture of 3-benzylidene-4-oxopentanoic acid (0.05 mol) and hydrazine hydrate (0.1 mol) in ethanol (100 ml) was refluxed for 2 h. The precipitate formed was filtered off and recrystallized from ... 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
... The overall two-dimensional fingerprint plot is shown in Fig. 7a and those delineated into H H, H O/O H, H N/N H, H C/C H, C C, N C/C N, O C/ C O and N N contacts (McKinnon et al., 2007) are illu- strated in Fig. 7b–i, ... See full document
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Ethyl 4 (4 chloroanilino) 1 (4 chlorophenyl) 2 methyl 5 oxo 2,5 dihydro 1H pyrrole 2 carboxylate
... For the lower toxicity of the lactam ring in comparison to lactones, see: Dembe´le´ et al. (1992). For the importance of lactams in the synthesis of significant bio-active molecules, see: Nay et al. (2009); Galeazzi et ... See full document
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Crystal structures and Hirshfeld surface analyses of 4 benzyl 6 phenyl 4,5 dihydropyridazin 3(2H) one and methyl 2 [5 (2,6 dichlorobenzyl) 6 oxo 3 phenyl 1,4,5,6 tetrahydropyridazin 1 yl]acetate
... of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2H)-one in 30 ml of tetrahydrofuran ...for 1 h. After cooling, ethyl bromoacetate (0.50 g, 3 mmol) was added and the mixture was refluxed ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 3 [(4 chlorobenzylidene)amino] 5 phenylthiazolidin 2 iminium bromide
... (E)-3-[(4-fluorobenzylidene)- amino]-5-phenylthiazolidin-2-iminium bromide [Khalilov et ...the crystal, centrosymme- trically related cations and anions are linked into dimeric ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 3 [(4 fluorobenzylidene)amino] 5 phenylthiazolidin 2 iminium bromide
... of 2-amino-5-methyl- thiazoline with methyl iodide, with alkylation at the endocylic N atom, while YITCAF (Martem’yanova et ...of 3-nitro-5-methoxy-, 3-nitro-5- chloro- ... 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 of (RS) 4 (3 carboxy 1 ethyl 6,8 difluoro 4 oxo 1,4 dihydroquinolin 7 yl) 2 methylpiperazin 1 ium 3 carboxy 5 fluorobenzoate
... the crystal structure, N1—H1A O3 iii interactions between the amino function of the piperazinium moiety and the non- protonated O atom of the carboxylic group of a neighboring HLf + cation result in ... See full document
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Ethyl 2,5 di tert butyl 5 ethoxy 4 oxo 4,5 dihydro 1H pyrrole 3 carboxylate
... 2,5,-di(tert-butyl)-1-hydroxy- pyrrole-3,4-dicarboxylate, a precursor to an aromatic nitroxide (Ramasseul & Rassat, ...molecular structure is shown in ...the crystal, N—H···O ... 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
... Tetrazoles and its derivatives are the most important in the field of medicinal chemistry and found wide spec- trum of applications in coordination chemistry because of their multiple coordination status, acting as ... 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
... usual indications of these intermolecular interactions through the appearance of bright-red spots near participating atoms (Spackman & Jayatilaka, 2009). In addition to the interactions already discussed, faint-red ... 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
... fingerprint plot (Fig. 6a) and those delineated into H H, H O/O H, H C/C H, C C and O C/C O contacts (McKinnon et al., 2007) are illustrated in Figs. 6(b)– (f), respectively, together with their relative contributions to ... 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
... The energy levels for the title compound were computed theoretically via density functional theory (DFT) using the standard B3LYP functional and 6–311 G++ (d,p) basis-set calculations (Becke, 1993) as implemented in ... 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
... 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 structure of 1 ethyl 3 (2 oxo 1,3 dithiol 4 yl)quinoxalin 2(1H) one
... Non-innocent dithiolenes and their role as interesting ligand systems were discovered in the early 1960s. As a result of their unusual redox and structural characteristics and those of their metal complexes, they ... See full document
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