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Title: The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
Authors: Canotilho, João 
Castro, Ricardo A. E. 
Rosado, Mário T. S. 
Silva, M. Ramos 
Beja, A. Matos 
Paixão, J. A. 
Redinha, J. Simões 
Keywords: Betaxolol; Molecular structure; X-ray diffraction; Density functional theory; NBO analysis; Molecular flexibility conformers
Issue Date: 1-Sep-2008
Citation: Journal of Molecular Structure. In Press, Corrected Proof:
Abstract: 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.
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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