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Crystal structure, Hirshfeld surface analysis and DFT studies of N-(4-acetylphenyl)quinoline-3-carboxamide
(Journal of Molecular Structure, 2022)
Physicochemical characterization, the hirshfeld surface, and biological evaluation of two meloxicam compounding pharmacy samples
(Universidade Federal de Minas GeraisBrasilFAR - DEPARTAMENTO DE ALIMENTOSFAR - DEPARTAMENTO DE PRODUTOS FARMACÊUTICOSICX - DEPARTAMENTO DE QUÍMICAUFMG, 2018-04)
Relevant p-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-06)
This manuscript reports the synthesis, spectroscopic and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. In particular ethyl 2-(4-(4-chlorophenyl ...
Supramolecular self-assembly of a coumarine-based acylthiourea synthon directed by π-stacking interactions: Crystal structure and Hirshfeld surface analysis
(Elsevier Science, 2016-05)
The structure of 1-(2-oxo-2H-chromene-3-carbonyl)-3-(2-methoxy-phenyl)thiourea (1) has been determined by single-crystal X-ray crystallography. This compound crystallizes in the monoclinic space group P21/c with a = 7.455 ...
Recurrent π-π stacking motifs in three new 4,5-dihydropyrazolyl-thiazole-coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-09)
The synthesis and X-ray characterization of three new 4,5-dihydropyrazolylthiazole-coumarin hybrids (1-3) are reported herein, namely 3-(2-(3,5-bis(4-chlorophenyl)-4,5-dihydropyrazol-1-yl)thiazol-4-yl)-2H-chromen-2-one ...
Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide
(2017-01-01)
There are two crystallographically independent molecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705(5):0.295(5)]. The maximum ...
Classical simulation of deposition of thiophene oligomers on TiO(2)-anatase: Relevance of long-range electrostatic interactions
(ELSEVIER SCIENCE SA, 2009)
We performed classical molecular dynamics simulations of the vapor-deposition of alpha-T4 oligomers on the TiO(2)-anatase (101) surface, comparing different sets of charges associated with the atoms of the model. The ...
Intermolecular interactions in antipyrine-like derivatives 2-halo-: N -(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1 H -pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-12)
The synthesis, X-ray structure characterization, Hirshfeld surface analysis and DFT calculations of two new antipyrine derivatives are reported herein. Particularly, 2-bromo-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H- ...