Molecular structure of two C-aryl-iminocyclitols studied by X-ray and ab initio calculations

• Autor(a) principal: Zukerman-Schpector, Julio
• Data de Publicação: 2005
• Outros Autores: Caracelli, Ignez [UNESP], Teijido, Maurício Vega, García, Ariel L. L., Costenaro, Edson R., Correia, Carlos Roque D.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1524/zkri.220.1.45.58888; http://hdl.handle.net/11449/224494
• topic: Azanucleosides; Azasugars; Iminoribitol; Single crystal structure analysis; Trypanosomiasis; X-ray diffraction

(1), C18H26N2O7, Mr = 382.41, P212121, a = 9.7215(9), b = 10.687(1), c = 18.399(2) Å, V = 1911.6(3) Å3, Z = 4, R1 = 0.0395. (2), C12H18ClNO4, Mr = 275.72, P21, a = 10.431(1), b = 6.9223(8), c = 18.043(2) Å, β = 102.085(7)°, V = 1273.9(2) Å3, Z = 4, R1 = 0.0578. The five membered ring is in a twist conformation in (1) and in the two independent molecules of (2) in an envelope conformation. In both compounds the hydroxyl moieties are involved in hydrogen bonds. The compounds were studied by HF/6-31G** computations. © by Oldenbourg Wissenschaftsverlag, München.