Crystallography Open Database

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Searching journal of publication like 'Journal of Chemical Information and Modeling'

COD ID: 4001602
CIF file Formula: - C42.33 H52.67 Br Cl0.67 N O3 -
Comments: Melville, James L.; Lovelock, Kevin R. J.; Wilson, Claire; Allbutt, Bryan; Burke, Edmund K.; Lygo, Barry; Hirst, Jonathan D. Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity Relationships Journal of Chemical Information and Modeling 45(4) (2005) 971
Space group: P 65
Cell volume: 18167.6
Cell parameters: 16.4176; 16.4176; 77.83; 90; 90; 120;  

COD ID: 5000124
CIF file Formula: - C14 H22 Cl2 N O1.5 -
Comments: Froimowitz, M.; George, C. Conformational Analysis and a Crystal Structure of Bupropion, an Antidepressant with Dopamine Reuptake Blocking Activity Journal of Chemical Information and Modeling 38(3) (1998) 506-510
Space group: P -1
Cell volume: 804.54
Cell parameters: 7.571; 9.31; 11.687; 94.58; 101.49; 90.15;  


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