4 new proposed data items for the core CIF DIC
Howard Flack crystal at flack.chTue Jul 26 12:42:14 BST 2005
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-------------- next part -------------- data_chemical_enantioexcess_bulk _name '_chemical_enantioexcess_bulk' _category chemical _type numb _type_conditions esd _enumeration_range 0.0:1.0 _units "refer to IDB & BMcM" _units_detail dimensionless _definition ; The enantioexcess of the bulk material from which the crystals were grown. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the compound is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations 1996, Basic Terminology of Stereochemistry, Moss G.P. (1996) Pure and Applied Chemistry, 68, 2193-2222, available at http://www.chem.qmul.ac.uk/iupac/stereo/index.html ; data_chemical_enantioexcess_bulk_technique _name '_chemical_enantioexcess_bulk_technique' _category chemical _type char loop_ _enumeration _enumeration_detail OA ; enantioexcess determined by measurement of the specific rotation of the optical activity of the bulk compound in solution ; CD ; enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the bulk compound in solution ; EC ; enantioexcess determined by enantioselective chromatography of the bulk compound in solution ; _definition ; The experimental technique used to determine the enantioexcess of the bulk compound. ; data_chemical_enantioexcess_crystal _name '_chemical_enantioexcess_crystal' _category chemical _type numb _type_conditions esd _enumeration_range 0.0:1.0 _units "refer to IDB & BMcM" _units_detail dimensionless _definition ; The enantioexcess of the crystal used for the diffraction study. A value of 0.0 indicates the racemate. A value of 1.0 indicates that the crystal is enantiomerically pure. Enantioexcess is defined in the IUPAC Recommendations 1996, Basic Terminology of Stereochemistry, Moss G.P. (1996) Pure and Applied Chemistry, 68, 2193-2222, available at http://www.chem.qmul.ac.uk/iupac/stereo/index.html ; data_chemical_enantioexcess_crystal_technique _name '_chemical_enantioexcess_crystal_technique' _category chemical _type char loop_ _enumeration _enumeration_detail CD ; enantioexcess determined by measurement of the visible/near UV circular dichroism spectrum of the crystal taken into solution ; EC ; enantioexcess determined by enantioselective chromatography of the crystal taken into solution ; _definition ; The experimental technique used to determine the enantioexcess of the crystal. ;
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