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Synthesis, crystal and molecular structure of two biologically active aromatic sulfonamides and their hydrochloride salts
Title Synthesis, crystal and molecular structure of two biologically active aromatic sulfonamides and their hydrochloride salts Author info Milan Remko ... [et al.] Author Remko Milan (50%)
Another authors Kožíšek Josef 1861-1933 (Author) (25%)
Semanová Jana (Author) (5%)
Gregáň Fridrich 1944- (Author) (20%) UMBFP08 - Katedra chémie
Source document Journal of Molecular Structure. Vol. 973, no. 1-3 (2010), pp. 18-26. - Amsterdam : Elsevier B.V., 2010 Keywords aromatic sulfonamides syntéza - syntézy - synthesis X-ray structure DFT calculation PCM solvent effects Language English Country Netherlands systematics 54 Annotation 4-Sulfamoyl-N-(3-morpholinopropyl) benzamide (P10), N-(3-morpholinopropyl)benzene-1,4-disulfonamide (P20) and their hydrochloride salts (P11 and P22) were prepared. The X-ray molecular structure of these compounds was determined. The gas-phase structure of these drugs was computed using Becke3LYP/ 6-31G(d) and Becke3LYP/6-311 + G(d,p) model chemistries. The conformational behavior of these systems in water was examined using the solvation CPCM model. In the solid state, gas phase and in solution the conformations of the basic compounds P10 and P20 possess a characteristic L-shaped structure stabilized via an intramolecular hydrogen bonding system of the NAH N type. This hydrogen bond is not present in P11 and P22. A network of intermolecular hydrogen bonds mediated by the Cl atoms and crystal-packing forces in P11 and P22 stabilize a more extended structure in the solid state Public work category ADC No. of Archival Copy 15473 Repercussion category FERNANDES, William B. - ARAGAO, Angelo Q. - MARTINS, Felipe T. - NODA-PEREZ, Caridad - LARIUCCI, Carlito - NAPOLITANO, Hamilton B. The discrete role of chlorine substitutions in the conformation and supramolecular architecture of arylsulfonamides. In Acta Crystallographica section c-crystal structure communications. ISSN 0108-2701, 2011, vol. 67, pp. O226-O229.
DE CASTRO, Mirian R. C. - ARAGAO, Angelo Q. - NAPOLITANO, Hamilton B. - NODA-PEREZ, Caridad - MARTINS, Felipe T. An additional methylene group driving the conformation and assembly of two arylsulfonamide para-alkoxychalcone hybrids. In Acta Crystallographica section c-crystal structure communications. ISSN 0108-2701, 2013, vol. 69, pp. 267-U185.
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