[PDF] Top 20 Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E) 4 bromo N′ (2,3 dichlorobenzylidene)benzohydrazide
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Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E) 4 bromo N′ (2,3 dichlorobenzylidene)benzohydrazide
... an E configuration about the C N bond. The N—N bond lengths vary from ...C N bond lengths vary from 1.264 (4) to 1.285 (2) A ˚ ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 4 chloro N {2 [2 (4 nitrobenzylidene)hydrazin 1 yl] 2 oxoethyl}benzenesulfonamide N,N dimethylformamide monosolvate
... make N-acylhydrazones important candidates for structural studies in this ...geometrical E/Z isomers because of the presence of the C N double bond (Palla et ...of N-acylhydrazone derivatives, ... See full document
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(E) 3 {[(2 Bromo 3 methylphenyl)imino]methyl}benzene 1,2 diol: crystal structure and Hirshfeld surface analysis
... title structure is the same length within standard uncertainties as those in the structures of 2-bromo-N-salicylideneaniline (Burr & Hobson, 1969), N-(2- ...2014), ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) N′ benzylidene 4 chlorobenzenesulfonohydrazide and of its (E) 4 chloro N′ (ortho and para methylbenzylidene)benzenesulfonohydrazide derivatives
... in N—H O hydrogen- bonding interactions with neighbouring molecules (Tables 1, 2 and ...the crystal structures of (I) and (II) are very similar, and will be illustrated for compound (II) ...The ... See full document
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Synthesis, X ray crystal structure, Hirshfeld surface analysis and DFT studies of (E) N′ (2 bromobenzylidene) 4 methylbenzohydrazide
... The molecular electrostatic potential is related to the electron density and molecular electrostatic potential (MESP) maps are very useful descriptors for understanding reactive sites for electrophilic and nucleophilic ... See full document
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Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) N′ (3 hydroxy 4 methoxybenzylidene)nicotinohydrazide monohydrate
... Table 2. As shown in Fig. 5, the frontier molecular orbital LUMO is located over the whole of the ...Table 2 we conclude that the title molecule belongs to the really hard ... See full document
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Synthesis, crystal structure and Hirshfeld surface analysis of 2 chloro 3 [(E) (2 phenylhydrazinylidene)methyl]quinoline
... distance of 2.97 A ˚ , forming zigzag chains propagating along the [103] direction, as shown in Fig. 3. The NH group of the hydrazone moiety does not form a hydrogen bond, but is directed towards the phenyl ring ... 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
... O—H N in phenol-imine and N— H O keto-amine form. The present analysis shows that the title compound exists in the phenol-imine form ...the mol- ecular structure (Table 1 and ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 2 (5 bromo 2 hydroxybenzylidene)hydrazinecarbothioamide dimethyl sulfoxide monosolvate
... the 2-hydroxy- benzaldehyde thiosemicarbazone skeleton (or salicylaldehyde thiosemicarbazone) yielded 25 ...unsolvated bromo- and chloro-substituted analogues of the title compound mentioned above, ... See full document
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Hirshfeld surface analysis and crystal structure of N (2 methoxyphenyl)acetamide
... (4-{2-benzyloxy-5-[(E)-(3-chloro-4-methylphenyl)diazenyl]benzyl- idene}-2-phenyloxazol-5(4H)-one) with 2-methoxyaniline in the presence of acetic acid ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 3 [(4 chlorobenzylidene)amino] 5 phenylthiazolidin 2 iminium bromide
... the crystal, centrosymme- trically related cations and anions are linked into dimeric units via N—H Br hydrogen bonds, which are further connected by weak C—H Br contacts into chains parallel to the a ... See full document
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Crystal structure and Hirshfeld surface analysis of (Z) 4 chloro N′ (4 oxothiazolidin 2 ylidene)benzenesulfonohydrazide monohydrate
... adding 4-chloro benzene- sulfonyl chloride (0.02 mol) under stirring to a solution of thiosemicarbazide ...(0.02 mol) in 5% aqueous NaOH solution (20 ...solid ... See full document
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Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) 4 bromo N′ (4 methoxybenzylidene)benzohydrazide
... the Hirshfeld surface in the title compound are as follows: C H ...(13.6%), N H/ H N (4.6%), Br O/O Br (2.4%), C N/N C ...O N/N O (1.3%), O C/C O (0.6%), Br ... See full document
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Crystal structure, DFT and Hirshfeld surface analysis of (E) N′ [(1 chloro 3,4 dihydronaphthalen 2 yl)methylidene]benzohydrazide monohydrate
... optimized structure of the title compound is found to be in good agreement with the experimental ...geometry. Frontier molecular orbitals are plotted to specify the distribution of electronic densities ... See full document
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Crystal structure and Hirshfeld surface analysis of methyl 4 [(E) 2 (5 bromo 2 methoxybenzylidene)hydrazinyl] 3 nitrobenzoate
... for 2-phenylhydrazine in the Cambridge Structural Database (CSD, Version ...the crystal structure of the unsubstituted phenyl hydrazine has been reported in the CSD [ZZZGWW02 (Vickery et ...(two ... See full document
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(E) 3 Bromo N′ (5 bromo 2 hydroxybenzylidene)benzohydrazide
... 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
6
Crystal structure and Hirshfeld surface analysis of (E) 3 (2 chloro 6 fluorophenyl) 1 (3 fluoro 4 methoxyphenyl)prop 2 en 1 one
... Hirshfeld surfaces of 27.5%. The contribution from the O H/H O contacts, corresponding to C—H O inter- actions, is represented by a pair of sharp spikes characteristic of a strong hydrogen-bond interaction having ... See full document
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Crystal structure and Hirshfeld surface analysis of 3 (cyclopropylmethoxy) 4 (difluoromethoxy) N (pyridin 2 ylmethyl)benzamide
... the surface indicate the inter- molecular contacts involved in hydrogen bonding (Table ...7e), N H/H N at ...the crystal packing, and make the most significant contributions to the total ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 4 amino N′ [1 (4 methylphenyl)ethylidene]benzohydrazide
... the crystal, molecules are linked by N—H O and C—H O hydrogen-bonding interactions, giving sheets extending across the (001) ...plane. Hirshfeld surface analysis gave fingerprint plots ... 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
... Hirshfeld surfaces and fingerprint plots were generated for the title compound based on the crystallographic information file (CIF) using CrystalExplorer (McKinnon et al., 2007). Hirsh- feld surfaces enable the ... See full document
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