[PDF] Top 20 Zwitterionic 4 bromo 6 methoxy 2 {[tris(hydroxymethyl)methyl]iminiumylmethyl}phenolate: crystal structure and Hirshfeld surface analysis
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Zwitterionic 4 bromo 6 methoxy 2 {[tris(hydroxymethyl)methyl]iminiumylmethyl}phenolate: crystal structure and Hirshfeld surface analysis
... The Hirshfeld surface map provides a visual summary of any close contacts (shown as red) in contrast to relatively long contacts (shown as white and ...the Hirshfeld surface of (I), ... See full document
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Crystal structure and Hirshfeld surface analysis of N,N′ [ethane 1,2 diylbis(oxy)]bis(4 methylbenzenesulfonamide)
... disulfonamide synthesized by the tosylation of diamine, and this synthetic molecule has antibacterial properties (Alyar et al., 2011) and has also been used in many organic synthesis reactions (Rong et al., 1998). In ... 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
... and crystal structures, along with the Hirshfeld surface analysis, the intermolecular interaction energies and the density func- tional theory (DFT) computational calculations carried out ... See full document
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Crystal structure and Hirshfeld surface analysis of 2 [(2 oxo 2H chromen 4 yl)oxy]acetic acid dimethyl sulfoxide monosolvate
... derivative 2-[(2- oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate, and report herein on its crystal structure and Hirshfeld surface ... 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
... the structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for crystal packing are from H H ... See full document
13
Crystal structure and Hirshfeld surface analysis of diiodido{N′ [(E) (phenyl)(pyridin 2 yl κN)methylidene]pyridine 2 carbohydrazide κ2N′,O}cadmium(II)
... synthesis, crystal structure and Hirshfeld surface analysis of the title Cd II complex, (I), containing the tridentate hydrazone ligand N 0 ... See full document
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Crystal structure and Hirshfeld surface analysis of 3,6 bis(pyrimidin 2 yl) 1,4 dihydro 1,2,4,5 tetrazine dihydrate
... the crystal, N—H O, N—H N, O—H O hydrogen bonds and aromatic – stacking interactions link the components into a three-dimensional supramolecular ...network. Hirshfeld surface analysis was used ... 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
... A mixture of chalcone 1 (0.01 mol), 2.5 mL of hydrazine hydrate and 25 mL of ethanol was refluxed at 353 K for 2 h. After pouring the reaction mixture into 200 mL of ice–water, the crude solid product was isolated ... 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
... hardness (), softness () and electronegativity () are given in Table 2. The electron transition from the HOMO to the LUMO energy level is shown in Fig. 5. The chemical hardness and softness of a molecule is a sign ... See full document
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Crystal structure and Hirshfeld surface analysis of bis(benzoato κ2O,O′)[bis(pyridin 2 yl κN)amine]nickel(II)
... 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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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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6 Methyl 2 oxo N (quinolin 6 yl) 2H chromene 3 carboxamide: 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 distances, ... See full document
10
Crystal structure of 2 oxo 2H chromen 3 yl 4 chlorobenzoate and Hirshfeld surface analysis
... In the crystal, weak aromatic – stacking interactions (Janiak, 2000) are present [Cg1 Cg2(1 x, y, 1 z) = 3.4781 (10) A ˚ and Cg2 Cg2(1 x, 1 y,1 z) = 3.5644 (11) A ˚ , where Cg1 is the centroid of the coumarin ... See full document
7
Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6 bis(pyridin 2 yl) 4 {[(3aS,5S,5aR,8aR,8bS) 2,2,7,7 tetramethyltetrahydro 5H bis[1,3]dioxolo[4,5 b:4′,5′ d]pyran 5 yl)methoxy]methyl}pyridazine monohydrate
... The effect of the title compound as an inhibitor of the corrosion of mild steel (MS) were studied using electro- chemical impedance spectroscopy in the concentration range of 10 6 to 10 3 M at 308 K. The ... 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
... 1H-1,2,4-triazol-1-yl)phenyl)-7-(4-fluorophenyl)-N4,5,5-tri- methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine, which is a modulator of -amyloid peptide production in treating Alzheimer’s ... See full document
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Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans diaqua[2,5 bis(pyridin 4 yl) 1,3,4 oxadiazole]dithiocyanatonickel(II)
... the crystal, the molecules are linked into a three-dimensional network through strong O— H N hydrogen ...bonds. Hirshfeld surface analysis was used to investigate the intermolecular ... 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
... the crystal structure were determined by single crystal X-ray diffraction ...monoclinic crystal system with the space group P2(1), unit cell parameters ...The structure exhibits ... See full document
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The crystal structure of the zwitterionic co crystal of 2,4 dichloro 6 {[(3 hydroxypropyl)azaniumyl]methyl}phenolate and 2,4 dichlorophenol
... the zwitterionic Mannich base, 2,4-dichloro-6-{[(3-hydroxypropyl)azaniumyl]- methyl}phenolate gave no ...the crystal structure of 2,4-dichlorophenol itself (DCPHOM; Bavoux & ... See full document
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6 [(4′ Ethoxycarbonyl [1,1′ biphenyl] 4 yl)oxy]hexanoic acid
... In the title compound, the ASU shows a molecule with two non-coplanar phenyl rings bonded by C10 and C13, both rings with p-substitution. The dihedral angle between these planes is 19.57 (15)°. On the other hand, C2 to ... See full document
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Crystal structure of (E) 1 {2 [(5,5 dimethyl 1,3,2 dioxaphosphinan 2 yl)oxy]naphthalen 1 yl} N (4 fluorophenyl)methanimine
... solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2008); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for ... See full document
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