[PDF] Top 20 Hirshfeld surface analysis and crystal structure of N (2 methoxyphenyl)acetamide
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Hirshfeld surface analysis and crystal structure of N (2 methoxyphenyl)acetamide
... dimensional Hirshfeld surface plotted over electrostatic potentials in the range 0.1028 to 0.1158 a.u. is shown in Fig. 6. The hydrogen-bond donors and acceptors are showed as blue and red regions around ... See full document
8
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 diiodido{N′ [(E) (phenyl)(pyridin 2 yl κN)methylidene]pyridine 2 carbohydrazide κ2N′,O}cadmium(II)
... an N- donor pyridine group and a tridentate coordination pocket, and have the potential to form mono-, di- and multinuclear structures (Afkhami et ...synthesis, crystal structure and Hirshfeld ... See full document
12
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 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 ... See full document
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Crystal structure and Hirshfeld surface analysis of N (5 iodo 4 phenylthiazol 2 yl)acetamide
... The 1,3-thiazole ring is a structural motif frequently found in the pharmaceutical field in antibacterial (Alam et al., 2014), antifungal (Yu et al., 2007) and antiviral (Liu et al., 2011) agents among others. In the ... See full document
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Crystal structure and Hirshfeld surface analysis of N,N′ [ethane 1,2 diylbis(oxy)]bis(4 methylbenzenesulfonamide)
... synthesis, crystal structure and Hirshfeld surface analysis are reported for the new potential sulfa drug, N,N 0 ... 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
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Crystal structure and Hirshfeld surface analysis of N (2 chlorophenylcarbamothioyl) 4 fluorobenzamide and N (4 bromophenylcarbamothioyl) 4 fluorobenzamide
... The crystal structures of many thiourea derivatives and their metal complexes have been reported (Lai et ...syntheses, crystal structures and Hirshfeld surface analyses of the thiourea ... See full document
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N [2 (Trifluoromethyl)phenyl]maleamic acid: crystal structure and Hirshfeld surface analysis
... the crystal, inversion dimers linked by pairs of O—H O hydrogen bonds are connected via N—H O hydrogen bonds and C—H O interactions into (100) sheets, which are cross-linked by another C—H O interaction to ... 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)
... C N (oxadiazole), C N (pyridine) and C C (pyridine) bonds, respectively (Table 3; Jha et ...ligand structure has undergone very few changes upon coordination to the ... See full document
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Crystal structure and Hirshfeld surface analysis of N {2 [(E) (4 methylbenzylidene)amino]phenyl} 2 (5 methyl 1 H pyrazol 3 yl)acetamide hemihydrate
... solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/1 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 2012) and Mercury (Macrae et ... See full document
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Crystal structure and Hirshfeld surface analysis of N,N′ bis(3 tert butyl 2 hydroxy 5 methylbenzylidene)ethane 1,2 diamine
... A view of the three-dimensional Hirshfeld surface plotted over electrostatic potential energy in the range 0.047 to 0.041 a.u. using the STO-3G basis set at the Hartree–Fock level of theory is shown in Fig. ... See full document
11
Crystal structure and Hirshfeld surface analysis of (succinato κO)[N,N,N′,N′ tetrakis(2 hydroxyethyl)ethylenediamine κ5O,N,N′,O′,O′′]nickel(II) tetrahydrate
... Aliphatic dicarboxylic acid ligands have been utilized consis- tently in the synthesis of a diverse range of metal complexes. The metal-ion geometries of coordination compounds can easily be identified. Transition metal ... See full document
11
Crystal structure and Hirshfeld surface analysis of ethyl 2 {[4 ethyl 5 (quinolin 8 yloxymethyl) 4H 1,2,4 triazol 3 yl]sulfanyl}acetate
... molecules are linked by weak C—H O and C—H N hydrogen bonds, forming the three-dimensional supramolecular packing. – stacking between the quinoline ring systems of neighbouring molecules is also observed, the ... See full document
9
N (6 Methoxypyridin 2 yl) 1 (pyridin 2 ylmethyl) 1H pyrazole 3 carboxamide: crystal structure and Hirshfeld surface analysis
... amide-N—H N(pyrazolyl) and pyridyl-C—H O(amide) interactions are evident and these preclude the participation of the amide-N—H and O atoms in intermolecular ...An analysis of the calculated ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) N [(2 ethoxynaphthalen 1 yl)methylidene] 5,6,7,8 tetrahydronaphthalen 1 amine
... A view of the three-dimensional Hirshfeld surface of the title compound plotted over electrostatic potential energy in the range 0.048 to 0.033 a.u. using the STO-3G basis set at the Hartree–Fock level of ... See full document
11
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
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Crystal structure and Hirshfeld surface analysis of (E) N′ [4 (piperidin 1 yl)benzylidene]arylsulfonohydrazides
... 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 and Hirshfeld surface analysis of N [(2 hydroxynaphthalen 1 yl)(3 methylphenyl)methyl]acetamide
... for N-[(2-hydroxy- naphthalen-1-yl)(m-tolyl)methyl]acetamide yielded four hits: methyl N-[(2-hydroxynaphthalen-1-yl)(phenyl)methyl]carb- amate (Bazgir et ...2006), ... See full document
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