[PDF] Top 20 Crystal structure and Hirshfeld surface analysis of 5 [(5 nitro 1H indazol 1 yl)methyl] 3 phenyl 4,5 dihydroisoxazole
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Crystal structure and Hirshfeld surface analysis of 5 [(5 nitro 1H indazol 1 yl)methyl] 3 phenyl 4,5 dihydroisoxazole
... the nitro and pendant phenyl ...the crystal, oblique stacks along the a-axis direction are formed by – stacking interactions between the indazole unit and the pendant phenyl rings of adjacent ... 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 for 8 ... See full document
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4 (4 Acetyl 5 methyl 1H 1,2,3 triazol 1 yl)benzonitrile: crystal structure and Hirshfeld surface analysis
... The 1,2,3-triazoles comprise an interesting class of hetero- cyclic compounds, with diverse applications in biological and material chemistry (Struthers et al., 2010; Bonandi et al., 2017; Dheer et al., 2017). In ... 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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Crystal structure and Hirshfeld surface analysis of ethyl 2 [5 (3 chlorobenzyl) 6 oxo 3 phenyl 1,6 dihydropyridazin 1 yl]acetate
... using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most significant contributions to the crystal packing are from H H ... See full document
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Crystal structure of 5 chloro N1 (5 phenyl 1H pyrazol 3 yl)benzene 1,2 diamine
... N,5-diphenyl- 1H-pyrazol-3-amine (S1; Fig. 5) gave only two relevant hits, ...methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]- ... See full document
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Crystal structure and Hirshfeld surface analysis of 5 (3,5 di tert butyl 4 hydroxyphenyl) 3 phenyl 4,5 dihydro 1H pyrazole 1 carboxamide
... the crystal structure and Hirshfeld surface analysis of the title compound, 5-(3,5-di-tert-butyl-4-hydroxyphenyl)-3-phenyl- ... See full document
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Crystal structure and Hirshfeld surface analysis of N (5 iodo 4 phenylthiazol 2 yl)acetamide
... (Fig. 4). The intense red spots on the surface are due to the N—H O hydrogen bonds, resulting from the interaction of the amide group of the 2-acetoamidothiazole ...the crystal packing is from H C/ C ... See full document
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Crystal structure and Hirshfeld surface analysis of 1 (4 bromophenyl) 2 {[5 (pyridin 3 yl) 1,3,4 oxadiazol 2 yl]sulfanyl}ethan 1 one
... 2-{5-[(1H-1,2,4-triazol-1-yl)-methyl]-1,3,4-oxadiazol-2-ylthio}- 1-(2,4-dichlorophenyl)ethanone (III) (Xu et ...the crystal of (II), the molecules are linked into a three-dimen- ... See full document
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1 [5 Acetyl 2,6 dimethyl 4 (5 phenyl 1H pyrazol 3 yl) 1,4 dihydropyridin 3 yl]ethanone monohydrate
... the crystal, classical hydrogen bonds of the O–H···O, N–H···O and N–H···N type are apparent involving both ketonic oxygen atoms and the non-protonated nitrogen atom as ...the phenyl group as well as the ... 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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Synthesis, crystal structure and Hirshfeld surface analysis of 4 [3 (4 hydroxyphenyl) 4,5 dihydro 1H pyrazol 5 yl] 2 methoxyphenol monohydrate
... A search of the Cambridge Structural Database (CSD, Version 5.40, update of May 2019; Groom et al., 2016) for 2- pyrazoline derivatives gave 134 hits, of which 37 are 3,5- disubstituted (only organic molecules were ... See full document
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N (1 Allyl 1H indazol 5 yl) 4 methoxybenzenesulfonamide hemihydrate
... The molecule of the N-(1-Allyl-1H-indazol-5-yl)-4-methoxybenzenesulfonamide is built up from the fused five- and six-membered rings (N2 N3 C1—C7) linked to the benzenesulfonamide ... See full document
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4 Methoxy N (1 methyl 1H indazol 5 yl)benzenesulfonamide
... solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare ... See full document
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Crystal structure of a one dimensional looped chain silver(I) coordination polymer: catena poly[[silver(I) bis{μ 4 [1 (5′ isopropyl [1,1′:3′,1′′ terphenyl] 2′ yl) 1H imidazol 2 yl]pyridine κ2N:N′}] nitrate methanol monosolvate monohydrate]
... Fig. 1, the Ag I atom is coordinated by two pyridine N atoms and two imidazole N atoms from four individual i-pro-pyim ligands, giving rise to a highly distorted tetrahedral geometry with bond angles falling in ... See full document
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4 Methyl N (1 methyl 1H indazol 5 yl)benzenesulfonamide
... of 4-methyl-N-(1-methyl-1H-indazol-5-yl)-benzenesulfonamide is built up from two fused five- and six- membered rings (N2/N3/C1 to C7) linked to the benzenesulfonamide group, as ... See full document
7
N (1 Allyl 3 chloro 4 ethoxy 1H indazol 5 yl) 4 methylbenzenesulfonamide
... The molecule of the title compound is built up from two fused five- and six-membered rings (N1 N2 C1 to C7) almost coplanar, with a maximum deviation of -0.036 (2) Å for C5 atom (Fig.1). The indazol system ... See full document
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Crystal structure of chlorido{1 (2,3 dimethyl 5 oxido 1 phenyl 1H pyrazol 2 ium 4 yl κO) 2 [3 methyl 5 oxo 1 phenyl 4,5 dihydro 1H pyrazol 4 ylidene κO]hydrazin 1 ido κN1}copper(II) from laboratory X ray powder data
... gradient approximation (GGA) and PBE exchange correla- tion function (Perdew et al. , 1996). In simulated annealing runs (without H atoms), the total number of varied degrees of freedom (DOF) was eight: three ... See full document
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N (3 Chloro 4 ethoxy 1 methyl 1H indazol 5 yl) 4 methoxybenzenesulfonamide
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of ... See full document
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3 Ethoxycarbonyl 1 phenyl 1H pyrazol 5 yl 4 chlorobenzoate
... solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: ... See full document
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