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Crystal Structure, Hirshfeld Surface Analysis And Corrosion Inhibition Study Of 3,6-Bis(Pyridin-2-Yl)-4-{[(3As,5S,5Ar,8Ar,8Bs)-2,2,7,7-TetraMethylTetraHydro-5H-Bis[1,3]Dioxolo[4,5-B:4′,5′-D]Pyran-5-Yl)MethOxy]MethYl}Pyridazine Monohydrate
(2019)
The title compound is built up by two dioxolo, two pyridine, one pyridazine and one pyran rings. The two dioxolo rings are in envelope conformations, while the pyran ring is in twisted-boat conformation. The pyradizine ...
Synthesis, Crystal Structure And Hirshfeld Surface Analysis Of 3-(4,4-Dimethyl-2,3,4,5-TetraHydro-1H-1,5-Benzodiazepin-2-YlIdene)-6-Methyl-3,4-DiHydro-2H-Pyran-2,4-Dione
(2019)
The title compound is built up from the benzodiazepine ring system linked to the pyridyl and pendant dihydropyran rings. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link the molecules into a three-dimensional network. ...
Crystal Structure And Hirshfeld Surface Analysis Of 3,4-Dihydro-2-(2,4-Dioxo-6-Methylpyran-3-Ylidene)-4-(4-Pyridin-4-Yl)-1,5-Benzodiazepine
(2019)
In the title compound, the pendant dihydropyran ring is rotationally disordered in a 90.899 (3):0.101 (3) ratio with the orientation of each component largely determined by intramolecular N—H⋯O hydrogen bonds. In the ...
Crystal Structure, Hirshfeld Surface Analysis And Dft Studies Of 5-Bromo-1-{2-[2-(2-ChloroEthOxy)EthOxy]EthYl}Indoline-2,3-Dione
(2019)
The title compound consists of the 5-bromoindoline-2,3-dione unit linked by a 1-{2-[2-(2 chloroethoxy)ethoxy]ethyl} moiety. In the crystal, intermolecular C—HBrmind⋯ODio, C—HBrmind⋯OEthy, C—HChlethy⋯ODio and ...
Crystal Structure And Hirshfeld Surface Analysis Of 4-Allyl-6-Bromo-2-(4-ChloroPhenYl)-4H-Imidazo[4,5-B]Pyridine
(2019)
The imidazo[4,5-b]pyridine unit is planar, while the phenyl and allyl substituents are rotated a little out of this plane. In the crystal, molecules are linked via pairs of the weak intermolecular C—H⋯N hydrogen bonds, ...
Crystal Structure, Hirshfeld Surface Analysis And InterAction Energy And Dft Studies Of Methyl 4-[3,6-Bis(Pyridin-2-Yl)Pyridazin-4-Yl]Benzoate
(2019)
The pyridazine ring deviates slightly from planarity. In the crystal, ribbons consisting of inversion-related chains of molecules extending along the a-axis direction are formed by C—HMthy⋯OCarbx (Mthy = methyl and Carbx ...
Crystal Structure, Hirshfeld Surface Analysis And InterAction Energy And Dft Studies Of 5,5-Diphenyl-1,3-Bis(Prop-2-Yn-1-Yl)Imidazolidine-2,4-Dione
(2019)
The title molecule consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.61 (5)° with respect to the phenyl ...
Crystal Structure, Hirshfeld Surface Analysis And InterAction Energy And Dft Studies Of 3-{(2Z)-2-[(2,4-DiChloroPhenYl)MethylIdene]-3-Oxo-3,4-DiHydro-2H-1,4-BenzoThiaZin-4-Yl}PropaneNitrile
(2019)
In the title compound, the dihydrobenzothiazine moiety is folded about the S1⋯N1 axis. In the crystal, inversion dimers, generated by C—HBnz⋯NPrpnit (Bnz = benzene, Prpnit = propanenitrile) hydrogen bonds, are linked ...
Crystal Structure, Hirshfeld Surface Analysis And InterAction Energy And Dft Studies Of (2Z)-4-Benzyl-2-(2,4-DiChloroBenzylIdene)-2H-1,4-BenzoThiaZin-3(4H)-One
(2019)
The title compound contains 1,4-benzothiazine and 2,4-dichlorobenzylidene units, where the dihydrothiazine ring adopts a screw-boat conformation. In the crystal, intermolecular C—HBnz⋯OThz (Bnz = benzene and Thz ...
Crystal Structure, Hirshfeld Surface Analysis And Dft Study Of (2Z)-2-(2,4-DiChloroBenzylIdene)-4-[2-(2-Oxo-1,3-Oxazolidin-3-Yl)EthYl]-3,4-DiHydro-2H-1,4-BenzoThiaZin-3-One
(2019)
In the title compound, the heterocyclic portion of the dihydrobenzothiazine unit adopts a flattened-boat conformation, while the oxazolidine ring adopts an envelope conformation. The 2-carbon link to the oxazole ring ...
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
(2019)
The title compound, C24H24N2O6, consists of ethyl 2-(1,2,3,4-tetrahydro-2-oxoquinolin-1-yl)acetate and 4-[(2-ethoxy-2-oxoethyl)(phenyl]carbomoyl units, where the oxoquinoline unit is almost planar and the acetate ...
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
(2019)
The dihydrobenzimidazol-2-one moiety is essentially planar with the prop-2-yn- 1-yl substituent rotated well out of this plane. In the crystal, C—H⋯π(ring) interactions and C—H⋯O hydrogen bonds form corrugated layers ...
Crystal Structure, Hirshfeld Surface Analysis And InterAction Energy And Dft Studies Of 2-ChloroEthyl 2-Oxo-1-(Prop-2-Yn-1-Yl)-1,2-DiHydroQuinoline-4-CarboxylAte
(2019)
The title compound consists of a 1,2-dihydroquinoline-4-carboxylate unit with 2-chloroethyl and propynyl substituents, where the quinoline moiety is almost planar and the propynyl substituent is nearly perpendicular ...
Crystal Structure, Hirshfeld Surface Analysis And Dft Study Of (2Z)-2-(4-FluoroBenzylIdene)-4-(Prop-2-Yn-1-Yl)-3,4-DiHydro-2H-1,4-BenzoThiaZin-3-One
(2019)
In the title compound, the heterocyclic portion of the dihydrobenzothiazine unit adopts a shallow boat conformation. The propynyl substituent is nearly perpendicular to the plane formed by the rails of the boat. In the ...
Crystal Structure, Hirshfeld Surface Analysis And InterAction Energy And Dft Studies Of 4-[(Prop-2-En-1-YlOxy)MethYl]-3,6-Bis(Pyridin-2-Yl)Pyridazine
(2019)
The title compound consists of a 3,6-bis(pyridin-2-yl)pyridazine unit linked to a 4-[(prop-2-en-1-yloxy)methyl] moiety. The pyridine-2-yl rings are rotated slightly out of the plane of the pyridazine ring. In the crystal, ...
Catena-Poly[[(4-MethylBenzoato-Κo)Manganese(Ii)]-Μ-Aqua-Bis(Μ-4-MethylBenzoato-Κ2 O:O′)[(4-MethylBenzoato-Κo)Manganese(Ii)]-Bis(Μ-N,N-DiethylNicotinamide)-Κ2 N 3:O;O:N3]
(2010)
The asymmetric unit of the title complex, [Mn2(C8H7O2)4(C10H14N2O)2(H2O)]n, contains two crystallographically independent units. In each one, the MnII ions are bridged by two 4-methylbenzoate (PMB) ligands and one water ...
1-[2-(4-FluoroBenzYloxy)-2-PhenylEthyl]-1H-Benzimidazole
(2008)
The asymmetric unit of the title compound, C22H19FN2O, contains two independent molecules. The planar benzimidazole ring systems are oriented with respect to the phenyl/fluorobenzene rings at dihedral angles of ...
1-[2-(2,6-DichloroBenzYloxy)-2-(2-FurYl)EthYl]-1H-Benzimidazole
(2008)
In the molecule of the title compound, C20H16Cl2N2O2, the planar benzimidazole ring system is oriented with respect to the furan and dichlorobenzene rings at dihedral angles of 53.39 (6) and 31.04 (5)°, respectively. In ...
1-[2-(4-ChloroBenzYloxy)-2-PhenylEthyl]-1H-Benzotriazole
(2010)
The asymmetric unit of the title compound, C21H18ClN3O, contains two crystallographically independent molecules which differ slightly in the orientations of chlorobenzyloxy units. In one of the molecules, the phenyl ...
1-[2-(4-BromoBenzYloxy)-2-PhenylEthyl]-1H-1,2,4-Triazole
(2008)
In the molecule of the title compound, C17H16BrN3O, the triazole ring is oriented at dihedral angles of 6.14 (9)° and 82.08 (9)°, respectively, with respect to the phenyl and bromobenzene rings. The dihedral angle between ...
