Nunez Alonso, David; Perez-Torralba, Marta; Claramunt, Rosa M.; Torralba, M. Carmen; Delgado-Martinez, Patricia; Alkorta, Ibon; Elguero, Jose; Roussel, Christian published the artcile< Regiospecific Synthesis and Structural Studies of 3,5-Dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones and Comparison with 1,3-Dihydro-2H-benzo[b][1,4]diazepin-2-ones>, Application of C5H6FN3, the main research area is regioselective preparation pyridodiazepinone; diaminopyridine Et aroylacetate cyclocondensation mol modeling.
Nine 3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones, some of which contain fluoro-substituents, have been regiospecifically prepared by reaction of 2,3-diaminopyridines with Et aroylacetates. In two cases, open intermediates have been isolated and these are related to the reaction pathway. The X-ray crystal structure of 1-methyl-4-phenyl-3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-one has been solved (formula, C15H13N3O; crystal system, monoclinic; space group, C2/c). This is an asym. unit constituted by a single nonplanar mol. and its conformational enantiomer due to the presence of the seven-membered diazepin-2-one moiety, which introduces a certain degree of torsion in the adjacent pyridine ring. The 1H, 13C, 15N, and 19F NMR spectra were obtained and the chem. shifts, together with those of the previously published 1,3-dihydro-2H-benzo[b][1,4]diazepin-2-ones, i.e., a total of 544 values, were successfully compared with the chem. shifts calculated at the gauge invariant AO (GIAO)/Becke, three-parameter, Lee-Yang-Parr (B3LYP)/6-311++G(d,p) level. The seven-membered ring inversion barrier in 5-benzyl-2-phenyl-3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-one was determined and, in conjunction with the data from the literature, compared with the B3LYP/6-311++G(d,p) computed values. This allowed the determination of several structural effects. The rotation about the exocyclic N1-CR bond was also calculated and its dynamic properties were discussed.
ACS Omega published new progress about Crystal structure. 212268-13-8 belongs to class pyridine-derivatives, and the molecular formula is C5H6FN3, Application of C5H6FN3.