[PDF] Top 20 Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) N′ (3 hydroxy 4 methoxybenzylidene)nicotinohydrazide monohydrate
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Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) N′ (3 hydroxy 4 methoxybenzylidene)nicotinohydrazide monohydrate
... of nicotinohydrazide (0.137 mg) and a hot ethanolic solution of 3-hydroxy-4-methoxy benzaldehyde ...X-ray analysis were obtained by slow evaporation of a 10 ml dimethyl sulfoxide/water (1:1 ... See full document
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Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E) 4 bromo N′ (4 methoxybenzylidene)benzohydrazide
... (6) graph-set motif. The chains are further linked into a three- dimensional network by C—H interactions. A Hirshfeld surface analysis indicates that the most important contributions to the ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 5 phenyl 3 [(pyridin 4 ylmethylidene)amino]thiazolidin 2 iminium bromide monohydrate
... and N + —H Br types of charge- assisted hydrogen bonds in (E)-5-phenyl-3-[(pyridin-4-yl- methylidene)amino]thiazolidin-2-iminium bromide monohy- ... See full document
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Crystal structure and Hirshfeld surface analysis of 2,4 diamino 6 methyl 1,3,5 triazin 1 ium trichloroacetate monohydrate
... A search of the Cambridge Structural Database (Version 5.37, update February 2016; Groom et al., 2016) for 2,4-diamino-6- methyl-1,3,5-triazine yielded 22 structures of proton-transfer salts with carboxylic acids: AZUYUQ ... 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
... curvedness surface [Fig. 4(b)] is effectively divided into sets of patches, ...the surface indicates weaker and longer contacts other than hydrogen ...C, N H, N N, ...and ... 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
... 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 (E) N′ [4 (piperidin 1 yl)benzylidene]arylsulfonohydrazides
... chloride, 4-methylbenzenesulfonyl chloride or 4-chlorobenzenesulfonyl chloride ...benzenesulfonohydrazide, 4-methylbenzenesulfonohydrazide or 4-chlorobenzenesulfonohydrazide, were filtered off ... See full document
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Crystal structure and Hirshfeld surface analysis of two (E) N′ (para substituted benzylidene) 4 chlorobenzenesulfonohydrazides
... A mixture of 4-chlorobenzenesulfonohydrazide (0.01 mol) and 4-chlorobenzaldehyde (0.01 mol) for (I), and 4-nitro- benzaldehyde (0.01 mol) for (II), in ethanol (30 ml) and two drops of glacial acetic ... See full document
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Crystal structure of (E) N′ (5 bromo 2 hydroxybenzylidene)nicotinohydrazide monohydrate
... The title compound was prepared by adapting a reported procedure (Mathew & Kurup, 2011). A methanolic solution of 5-bromosalicylaldehyde (0.10051 g, 0.5 mmol) and nicotinic hydrazide (0.06857 g, 0.5 mmol) was ... See full document
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Crystal structure and Hirshfeld surface analysis of ethyl (E) 4 [(4 hydroxy 3 methoxy 5 nitrobenzylidene)amino]benzoate
... A search of the Cambridge Structural Database (CSD, Version 5.39, update May 2018; Groom et al., 2016) for ethyl-4- (benzylideneamino)benzoate yielded five hits, while a search for the ... See full document
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Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane type diterpenoid Pulcherrimin C monohydrate at 100 K
... A search of the Cambridge Structural Database (CSD version 5.39, update of August 2018; Groom et al., 2016) for a common fragment composed of three trans-fused six-membered rings and one planar furan ring gave 13 hits, ... 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
... and crystal structures of the title compound, which can act as a potential multidrug ligand for various biological ...with Hirshfeld surface analysis and PIXEL methods (Sowmya et ... See full document
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Crystal structure and Hirshfeld surface analysis of (E) 6 (4 hydroxy 3 methoxystyryl) 4,5 dihydropyridazin 3(2H) one
... title structure but with different substituents, ...the structure of TADQUL, the di- hydropyridazine ring adopts a half-chair conformation, with atoms C1, N2, N3 and C4 in a common plane, with C5 ...the ... 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
... the Hirshfeld surface analysis, enrichment ratios (ER, Table 2) were calculated by comparing the contacts in the crystal with those computed as if all types of contact have the same ... See full document
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Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E) 4 bromo N′ (2,3 dichlorobenzylidene)benzohydrazide
... The HOMO (highest occupied molecular orbital) acts as an electron donor and the LUMO (lowest occupied molecular orbital) as an electron ...between HOMO– LUMO orbitals, which determines the ... See full document
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Crystal structure and Hirshfeld surface analysis and of 2 ammoniumylmethyl 1H benzimidazol 3 ium chloride monohydrate
... The crystal packing of the title compound features extensive hydrogen bonding (Table 1 and ...and N— H O hydrogen bonds, generating a three-dimensional network ... See full document
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Crystal Structure and Hirshfeld Surface Analysis of 4 Nitrophenyl Isocyanate
... The phenyl ring is highly planar, and nitrogen of both isocyanate and nitro group attached to phenyl ring is planar. They are well described by torsion angles of C2-C1-C6-N2 (−179.70(19)°);C1-C2-C3-N1(−179.91(18)); ... See full document
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N,N′ Bis(pyridin 3 ylmethyl)ethanediamide monohydrate: crystal structure, Hirshfeld surface analysis and computational study
... water-O—H N(pyridyl) hydrogen ...The analysis of the Hirshfeld surfaces point to the importance of the specified hydrogen-bonding interactions, and to the significant influence of the water molecule ... See full document
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Crystal structure and Hirshfeld surface analysis of 3 (cyclopropylmethoxy) 4 (difluoromethoxy) N (pyridin 2 ylmethyl)benzamide
... 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 4 [(3 methylbut 3 enoyl)oxy]phenyl 4 n hexyloxybenzoate
... Phenylbenzoates bearing a rather long aliphatic substituent at the benzene ring are potentially mesogenic compounds. On melting, these compounds often form smectic or nematic phases. Cases where these compounds exhibit a ... See full document
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