The structure of betaxolol from single crystal X-ray diffraction and natural bo...

• Autor(es): Canotilho, João ; Castro, Ricardo A. E. ; Rosado, Mário T. S. ; Silva, M. Ramos ; Beja, A. Matos ; Paixão, J. A. ; Redinha, J. Simões
• Data: 2008
• Identificador Persistente: http://hdl.handle.net/10316/5016
• Origem: Estudo Geral - Universidade de Coimbra
• Assunto(s): Betaxolol; Molecular structure; X-ray diffraction; Density functional theory; NBO analysis; Molecular flexibility conformers
• Tipo de Documento: Artigo
• Idioma: Inglês

Descrição

The structure of betaxolol obtained from ethanol:water solution was studied by X-ray diffraction. The geometrical parameters needed to define the structure are tabulated. The X-ray data show the existence of two conformers in the unit cell differing only in the conformation of the cyclopropylmethoxy fragment. Differences in the bond lengths angles and dihedral between both conformations are observed. The cyclopropyl groups lie in approximately perpendicular planes. http://www.sciencedirect.com/science/article/B6TGS-4SBY517-4/1/903bcc11f3a4623410c907f8bf4d39f3