0000000000237883
AUTHOR
Borys Osmialowski
N2,N2.N6,N6-Tetrakis(perfluorobenzoyl)-2,6-diaminopyridine
The title compound, C³³H³F²⁰N³O⁴, is a highly fluorinated organic imide that was isolated as an unexpected product from the reaction of 2,6-diaminopyridine with 2,3,4,5,6-pentafluorobenzoyl chloride in a 1:2 molar ratio. The molecule is located on a twofold axis and one of its symmetry-independent 2,3,4,5,6-pentafluorobenzoyl groups is disordered over two sets of sites, the occupancy of the major component being 0.773 (3). In the major component, the dihedral angle between the perfluorophenyl groups is 63.64 (10)°, and these groups form dihedral angles of 67.14 (7) and 21.1 (2)° with the pyridine core. Short intermolecular C-HO and C-H...N contacts are found in the crystal structure. peerRe…
ChemInform Abstract: 4-Fluoroanilines: Synthesis and Decomposition.
Abstract Fourteen N- and/or 2-substituted 4-fluoroanilines were prepared (the series includes N–C2-bridged compounds). Some of them were found to be thermally unstable when dissolved in chloroform. Both 19 F NMR spectra and comparison of GIAO-DFT calculated and experimental 13 C chemical shifts were used to suggest decomposition products of 4-fluoroanilines.
Secondary interactions as driving force in heterocomplex formation of 2,7-disubstituted-1,8-naphthyridines: Quantum chemical, NMR and mass spectral investigations
Abstract Tautomerism and dimerization of 2,7-disubstituted-1,8-naphtyridines has been studied theoretically by quantum chemical methods and experimentally by liquid and solid state NMR and ESI-TOF mass spectral techniques. The heterocomplex formation has been proven in solution by variable temperature 1H NMR and in solid state by 13C CPMAS NMR spectra of a grinded mixture of two congeners. Secondary interactions have been proposed as driving forces in the heterocomplex formation. The energy differences between homo- and heterocomplexes were calculated with recently developed DFT + D methods. The energy data obtained by the quantum chemical methods are in agreement with the concept of second…
Two (E)-2-({[4-(dialkylamino)phenyl]- imino}methyl)-4-nitrophenols
The slow evaporation of analytical NMR samples resulted in the formation of crystals of (E)-2-({[4-(dimethylamino)phenyl]imino}methyl)-4-nitrophenol, C15H15N3O3, (I), and (E)-2-({[4-(diethylamino)phenyl]imino}methyl)-4-nitrophenol, C17H19N3O3, (II). Despite the small structural difference between these two N-salicylideneaniline derivatives, they show different space groups and diverse molecular packing. The molecules of both compounds are close to being planar due to an intramolecular O-H...N hydrogen bond. The 4-alkylamino-substituted benzene ring is inclined at an angle of 13.44 (19)° in (I) and 2.57 (8)° in (II) with respect to the 4-nitro-substituted phenol ring. Only very…
N 2,N 2,N 6,N 6-Tetrakis(2,3,4,5,6-pentafluorobenzoyl)pyridine-2,6-diamine
The title compound, C33H3F20N3O4, is a highly fluorinated organic imide that was isolated as an unexpected product from the reaction of 2,6-diaminopyridine with 2,3,4,5,6-pentafluorobenzoyl chloride in a 1:2 molar ratio. The molecule is located on a twofold axis and one of its symmetry-independent 2,3,4,5,6-pentafluorobenzoyl groups is disordered over two sets of sites, the occupancy of the major component being 0.773 (3). In the major component, the dihedral angle between the perfluorophenyl groups is 63.64 (10)°, and these groups form dihedral angles of 67.14 (7) and 21.1 (2)° with the pyridine core. Short intermolecular C&#821…
N-[2-(2,2-Dimethylpropanamido)- pyrimidin-4-yl]-2,2-dimethyl- propanamide n-hexane 0.25-solvate hemihydrate
The asymmetric unit of the title compound, C₁₄H₂₂N₄O₂·0.25C₆H₁₄·0.5H₂O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-half n-hexane solvent molecule situated on an inversion center. In one independent M molecule, one of the two tert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. The n-hexane solvent molecule is disordered between two conformations in the same ratio. The water molecule bridges two independent M molecules via O-H...O, N-H...O and O-H...N hydrogen bonds into a 2M·H₂O unit, and these units are further linked by N-H...N hydrogen bonds into chains running in the […
4-Fluoroanilines: synthesis and decomposition
Abstract Fourteen N- and/or 2-substituted 4-fluoroanilines were prepared (the series includes N–C2-bridged compounds). Some of them were found to be thermally unstable when dissolved in chloroform. Both 19 F NMR spectra and comparison of GIAO-DFT calculated and experimental 13 C chemical shifts were used to suggest decomposition products of 4-fluoroanilines.