Mostrando 10 resultados de: 13
Filtros aplicados
Subtipo de publicación
Article(13)
Publisher
Acta Crystallographica Section B: Structural Science(4)
Journal of Molecular Structure(2)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials(1)
Avances en Quimica(1)
CrystEngComm(1)
Área temáticas
Química inorgánica(7)
Cristalografía(6)
Química física(6)
Química orgánica(6)
Química analítica(2)
Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction
ArticleAbstract: The thiohydantoin core is used in the synthesis and development of new drugs. Furthermore, the studyPalabras claves:Energy framework, Hirshfeld surface analysis, hydrogen bond patterns, NCI calculations, Powder X-ray diffraction, ThiohydantoinAutores:Brito I., Cárdenas A., Cisterna J., Delgado G.E., Luis E. Seijas, Luis Rincon, Marroquin G., Mora A.J.Fuentes:scopusCrystal structure of 2-thiohydantoin-L-isoleucine synthesized under solvent-free conditions
ArticleAbstract: The title compound with systematic name: (S)-5-secbutyl-2-thiohydantoin, is synthesized through a soPalabras claves:Crystal structure, Hydrogen bonds, ThiohydantoinAutores:Almeida R., Delgado G.E., Gonzalez T., Luis E. Seijas, Mora A.J.Fuentes:scopusN-acetyl-5-isopropyl-2-tioxoimidazolidin-4-one: Synthesis, spectroscopic characterization, crystal structure, DFT calculations, Hirshfeld surface analysis and energy framework study
ArticleAbstract: Studies based on the role of non-covalent interactions in supramolecular structure of materials withPalabras claves:DFT calculations, Energy framework, Hirshfeld surface analysis, Hydrogen bonding patterns, Thiohydantoin, X-ray crystal structureAutores:Almeida R., Azotla-Cruz L., Brito I., Cárdenas A., Chacón C., Cisterna J., Delgado G.E., Luis E. Seijas, Mora A.J.Fuentes:scopusNon-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: A crystallographic and a theoretical approach
ArticleAbstract: Single-crystal X-ray diffraction and quantum mechanical theories were used to examine in detail thePalabras claves:amino acids, cocrystal, DFT-PBC calculations, electron localization functions, Hydrogen bonds, multicomponent crystals, noncovalent interactions, Supramolecular chemistryAutores:Almeida R., Belandría L.N., Delgado G.E., Luis E. Seijas, Lunar A., Mora A.J.Fuentes:scopusMolecular and crystalline structure of cyclo-heptanespiro- 3′(4′H)-6′,7′,8′,9′-tetrahydrocyclo-hexa[b] [1,4]thiazole-2′(5′H)-thione from powder synchrotron X-ray diffraction data
ArticleAbstract: A series of bidentate nitrogen-sulfur pro-ligands has been designed and synthesized with the purposePalabras claves:Bioinorganic biomimetic, Hydrogen bonding, Nitrogen-sulfur pro-ligands, Powder diffraction, Rietveld refinementAutores:Brunelli M., Contreras R.R., Delgado G.E., Edward E. Ávila, Fitch A.N., Mora A.J.Fuentes:scopusMolecular and crystalline structures of three (S)-4-alkoxycarbonyl-2- azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data
ArticleAbstract: The (S)-4-alkoxo-2-azetidinecarboxylic acids are optically active Β-lactam derivatives of aspartic aPalabras claves:Hydrogen bonds, Powder diffraction, Structure solution, Β-lactamsAutores:Báez M., Brunelli M., Delgado G.E., Fitch A.N., López-Carrasquero F., Luis E. Seijas, Mora A.J.Fuentes:scopusInvestigating the stability of double head to tail dimers and ribbons in multicomponent crystals of cis-4-aminocyclohexanecarboxilic acid with water and oxalic acid
ArticleAbstract: The current contribution aims to investigate the stability of commonly occurring motifs present in cPalabras claves:Autores:Almeida R., Belandría L.N., Brunelli M., Delgado G.E., Edward E. Ávila, Fitch A.N., Luis E. Seijas, Miró A., Mora A.J.Fuentes:scopusStructural characterization of 2-amino-2-oxoacetic acid by x-ray powder diffraction and quantum chemistry
ArticleAbstract: 2-amino-2-oxoacetic acid, carbamoyl formic acid, or oxamic acid is an active pharmaceutical ingbkp_rPalabras claves:Hydrogen bonding, Oxamic acid, PM7 calculation, Powder X-ray diffractionAutores:Belandría L.N., Delgado G.E., Guillen M., Luis E. Seijas, Mora A.J.Fuentes:scopusStructure and conformational analysis of a bidentate pro-ligand, C <inf>21</inf>H<inf>34</inf>N<inf>2</inf>S<inf>2</inf>, from powder synchrotron diffraction data and solid-state DFTB calculations
ArticleAbstract: The molecular and crystalline structure of ethyl 1′,2′, 3′,4′,4a′,5′,6′,7′- octahydrodispiro[cyclohePalabras claves:Autores:Brunelli M., Contreras R.R., Delgado G.E., Edward E. Ávila, Fitch A.N., Luis Rincon, Mora A.J.Fuentes:googlescopusStudy of temperature and ligand flexibility effects on coordination polymer formation from cyclobutanetetracarboxylic acid
ArticleAbstract: Three new coordination polymers based on the combination of rctt-1,2,3,4-cyclobutanetretracarboxylicPalabras claves:Autores:Añez R., Bello L., Bricẽo A., Edward E. Ávila, Escalona A., Gonzalez T., Mora A.J., Quintero M.Fuentes:googlescopus