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[PDF] Top 20 Crystal structure, DFT calculations and Hirshfeld surface analysis of 3 (4 methyl­phen­yl) 6 nitro 1H indazole

Has 10000 "Crystal structure, DFT calculations and Hirshfeld surface analysis of 3 (4 methyl­phen­yl) 6 nitro 1H indazole" found on our website. Below are the top 20 most common "Crystal structure, DFT calculations and Hirshfeld surface analysis of 3 (4 methyl­phen­yl) 6 nitro 1H indazole".

Crystal structure, DFT calculations and Hirshfeld surface analysis of 3 (4 methyl­phen­yl) 6 nitro 1H indazole

Crystal structure, DFT calculations and Hirshfeld surface analysis of 3 (4 methyl­phen­yl) 6 nitro 1H indazole

... the DFT optimization [designated as TZVP (DFT orbital); Godbout et ...frequency analysis of the title compound were carried out with the Gaussian16 program (Frisch et ... See full document

12

Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2 (1 decyl 2 oxo­indolin 3 yl­­idene)propanedi­nitrile

Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2 (1 decyl 2 oxo­indolin 3 yl­­idene)propanedi­nitrile

... The structure in the gas phase of the title compound was optimized by means of density functional theory ...The DFT calculation was performed by the hybrid B3LYP method, which is based on the idea of Becke ... See full document

11

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 1 methyl 3 (prop 2 yn 1 yl) 2,3 di­hydro 1H 1,3 benzo­diazol 2 one

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 1 methyl 3 (prop 2 yn 1 yl) 2,3 di­hydro 1H 1,3 benzo­diazol 2 one

... experimental results are in good agreement (Table 3). The highest-occupied molecular orbital (HOMO), acting as an electron donor, and the lowest-unoccupied molecular orbital (LUMO), acting as an electron acceptor, ... See full document

11

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

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

... optimized structure of the title compound in the gas phase was generated theoretically via density functional theory (DFT) computational calculations using a standard B3LYP functional and a ... See full document

13

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of methyl 4 [3,6 bis­­(pyridin 2 yl)pyridazin 4 yl]benzoate

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of methyl 4 [3,6 bis­­(pyridin 2 yl)pyridazin 4 yl]benzoate

... optimized structure of the title compound, (I), in the gas phase was generated theoretically via density functional theory (DFT) using the standard B3LYP functional and 6-311G(d,p) basis-set ... See full document

13

Synthesis, crystal structure and Hirshfeld surface analysis of di­ethyl 2,6 di­methyl 4 (thio­phen 3 yl) 1,4 di­hydro­pyridine 3,5 di­carboxyl­ate

Synthesis, crystal structure and Hirshfeld surface analysis of di­ethyl 2,6 di­methyl 4 (thio­phen 3 yl) 1,4 di­hydro­pyridine 3,5 di­carboxyl­ate

... the 4-(2-thienyl) derivative (refcode QIWWEY; Caignan et ...Fig. 6 shows the four possible orien- tations of the two C O substituents on the 1,4-dihydro- pyridine ... See full document

10

Crystal structure and Hirshfeld surface analysis of 3 (4 meth­­oxy­phen­yl) 1 methyl 4 phenyl 1H pyrazolo­[3,4 d]pyrimidine

Crystal structure and Hirshfeld surface analysis of 3 (4 meth­­oxy­phen­yl) 1 methyl 4 phenyl 1H pyrazolo­[3,4 d]pyrimidine

... fingerprint outlined in gray. Individual fingerprint plots (Fig. 7b) reveal that the H H contacts clearly give the most significant contribution to the Hirshfeld surface (48.2%). In addition, C H/H C, N H/H ... See full document

9

Crystal structure and Hirshfeld surface analysis of 4 [4 (1H benzo[d]imidazol 2 yl)phen­­oxy]phthalo­nitrile monohydrate

Crystal structure and Hirshfeld surface analysis of 4 [4 (1H benzo[d]imidazol 2 yl)phen­­oxy]phthalo­nitrile monohydrate

... contacts, corresponding to C—H N and O—H N inter- actions, is represented by a pair of sharp spikes characteristic of a strong hydrogen-bond interaction (26.4%). The O H/ H O contacts, with a 3.7% contribution, appear ... See full document

9

4 [(1 Benzyl 1H 1,2,3 triazol 4 yl)meth­­oxy]benzene 1,2 dicarbo­nitrile: crystal structure, Hirshfeld surface analysis and energy minimization calculations

4 [(1 Benzyl 1H 1,2,3 triazol 4 yl)meth­­oxy]benzene 1,2 dicarbo­nitrile: crystal structure, Hirshfeld surface analysis and energy minimization calculations

... 1,2-dicarbonitrile residue are almost co-planar with a r.m.s. deviation of 0.041 A ˚ ; the maximum and minimum deviations are 0.085 (2) and 0.038 (2) A ˚ for atoms C10 and C12, respectively. Within the triazolyl ring, ... See full document

12

Crystal structure and Hirshfeld surface analysis of 4 (4 methyl­benz­yl) 6 phenyl­pyridazin 3(2H) one

Crystal structure and Hirshfeld surface analysis of 4 (4 methyl­benz­yl) 6 phenyl­pyridazin 3(2H) one

... range 4 to ...flat surface area (planar), while the blue regions indicate areas of ...the Hirshfeld surface plotted over curv- edness (see the Supramolecular features section ... See full document

10

Crystal structure and Hirshfeld analysis of 2 [bis­­(1 methyl 1H indol 3 yl)meth­yl]benzoic acid

Crystal structure and Hirshfeld analysis of 2 [bis­­(1 methyl 1H indol 3 yl)meth­yl]benzoic acid

... N H/H N, C C and C N/C N contacts are illustrated in Fig. 4. The percentage contributions from the different interatomic contact to the Hirshfeld surface are summarized in Table 2. The fingerprint ... See full document

10

Crystal structure and Hirshfeld surface analysis of 1 [(1 butyl 1H 1,2,3 triazol 4 yl)meth­yl] 3 methyl­quinoxalin 2(1H) one

Crystal structure and Hirshfeld surface analysis of 1 [(1 butyl 1H 1,2,3 triazol 4 yl)meth­yl] 3 methyl­quinoxalin 2(1H) one

... To a solution of 3-methyl-1-(prop-2-ynyl)-3,4-dihydro- quinoxalin-2(1H)-one (0.68 mmol) in ethanol (15 mL) was added 1-azidobutane (1.03 mmol). The reaction mixture was stirred under reflux for 72 h. ... See full document

12

Crystal structure and Hirshfeld surface analysis of ethyl 2 {4 [(3 methyl 2 oxo 1,2 di­hydro­quinoxalin 1 yl)meth­yl] 1H 1,2,3 triazol 1 yl}acetate

Crystal structure and Hirshfeld surface analysis of ethyl 2 {4 [(3 methyl 2 oxo 1,2 di­hydro­quinoxalin 1 yl)meth­yl] 1H 1,2,3 triazol 1 yl}acetate

... To a solution of 3-methyl-1-(prop-2-ynyl)-3,4-dihydroquinox- alin-2(1H)-one (0.65 mmol) in ethanol (20 mL) was added ethyl azidoacetate (1.04 mmol). The mixture was stirred under reflux for 24 h. ... See full document

11

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6 chloro 2 eth­­oxy­quinoline 4 carboxyl­ate

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6 chloro 2 eth­­oxy­quinoline 4 carboxyl­ate

... ethyl 6-chloro-2-[(2-chloro-7,8-dimethylquinolin-3-yl)methoxy]-4- phenylquinoline-3-carboxylate (KUVFEN; Khan et ... See full document

9

N (6 Meth­­oxy­pyridin 2 yl) 1 (pyridin 2 ylmeth­yl) 1H pyrazole 3 carboxamide: crystal structure and Hirshfeld surface analysis

N (6 Meth­­oxy­pyridin 2 yl) 1 (pyridin 2 ylmeth­yl) 1H pyrazole 3 carboxamide: crystal structure and Hirshfeld surface analysis

... pyrazole-N1, methyl-H16B, pyridyl-N3 and pyridyl-H5 atoms are indicative of short interatomic N H/H N contacts (Table ...the surface connect the molecules through short interatomic O H/H O contacts (Table ... 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

Crystal structure, Hirshfeld surface analysis and DFT studies of 2 [5 (4 methyl­benz­yl) 6 oxo 3 phenyl 1,6 di­hydro­pyridazin 1 yl]acetic acid

... A suspension of ethyl 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl- pyridazin-1(6H)-yl]acetate (3.6 mmol), and 6 N NaOH (14.4 mmol) in ethanol (50 ml) was stirred at 353 K for 4 h. The ... 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

4 (4 Acetyl 5 methyl 1H 1,2,3 triazol 1 yl)benzo­nitrile: crystal structure and Hirshfeld surface analysis

... The Hirshfeld surface calculations for (I) were performed in accord with related studies (Caracelli et ...the Hirshfeld surface mapped over d norm in Fig. 3, ... See full document

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Crystal structure, Hirshfeld surface analysis and DFT studies of 6 [(E) 2 (thio­phen 2 yl)ethenyl] 4,5 di­hydro­pyridazin 3(2H) one

Crystal structure, Hirshfeld surface analysis and DFT studies of 6 [(E) 2 (thio­phen 2 yl)ethenyl] 4,5 di­hydro­pyridazin 3(2H) one

... Pyridazinone derivatives have been tested for their chemical and biological properties and achieved an increased interest in recent years (Akhtar et al., 2016). The pyridazinone moiety is known as a ‘wonder nucleus’ as ... 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

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 by ... See full document

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Crystal structure and Hirshfeld surface analysis of 5 [(5 nitro 1H indazol 1 yl)meth­yl] 3 phenyl 4,5 di­hydro­isoxazole

Crystal structure and Hirshfeld surface analysis of 5 [(5 nitro 1H indazol 1 yl)meth­yl] 3 phenyl 4,5 di­hydro­isoxazole

... 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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