The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis

Journal of Molecular Structure

Volumn 891, Issue 1-3, 2008, Pages 437-442

  Canotilho, João ^b   Castro, Ricardo A E ^b   Rosado, Mário T S ^a   Ramos Silva, M ^c   Matos Beja, A ^c   Paixao J A ^c   Simoes Redinha J ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b UNIVERSITY OF COIMBRA   (Portugal)

^c UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

Betaxolol; Density functional theory; Molecular flexibility conformers; Molecular structure; NBO analysis; X ray diffraction

Indexed keywords

CHEMICAL BONDS; CONFORMATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIFFRACTION; ELECTRONIC STRUCTURE; ETHANOL; OXYGEN; POWDERS; QUANTUM CHEMISTRY; RADAR ANTENNAS; SINGLE CRYSTALS; X RAY ANALYSIS; X RAY DIFFRACTION; X RAYS;

BETAXOLOL; CRYSTAL PACKINGS; CYCLOPROPYL; CYCLOPROPYL GROUPS; GEOMETRICAL PARAMETERS; GEOMETRY DISTORTIONS; GEOMETRY OPTIMIZATIONS; ISOLATED MOLECULES; LONE PAIRS; MOLECULAR FLEXIBILITY CONFORMERS; MOLECULAR FRAGMENTS; MOLECULAR GEOMETRIES; NATURAL BOND ORBITAL ANALYSIS; NATURAL BOND ORBITALS; NBO ANALYSIS; PERPENDICULAR PLANES; SINGLE CRYSTAL X-RAY DIFFRACTIONS; SOLID STATES; SPATIAL FEATURES; SPECIFIC INTERACTIONS; UNIT CELLS; VACANT ORBITALS; WATER SOLUTIONS; X-RAY DIFFRACTIONS;

X RAY DIFFRACTION ANALYSIS;

EID: 55249086533     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.04.029     Document Type: Article

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