#------------------------------------------------------------------------------
#$Date: 2016-02-02 14:36:29 +0200 (Tue, 02 Feb 2016) $
#$Revision: 175419 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520568.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520568
loop_
_publ_author_name
'Reufer, Christian'
'Zielinski, Claudia'
'Schafer, Hans Jurgen'
'Frolich, Roland'
_publ_section_title
;
 Electro-organic Synthesis 68. Diastereoselective Cathodic Reduction of
 Phenylglyoxylic Acid Attached to Chiral Auxiliaries
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1023
_journal_page_last               1037
_journal_paper_doi               10.3891/acta.chem.scand.53-1023
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C12 H15 N O5'
_chemical_formula_weight         253.25
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.654(2)
_cell_length_b                   12.654(2)
_cell_length_c                   6.786(1)
_cell_volume                     941.0(3)
_diffrn_ambient_temperature      223
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.887
_exptl_crystal_density_diffrn    1.341
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1020
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_gt          0.179
_cod_data_source_file            Acta-Chem-Scand-1999-53-1023-1037-2.cif
_cod_data_source_block           R-17
_cod_depositor_comments
;
No atomic coordinates in the paper,
a dummy atom was added,
deposited at CCDC 114111
;
_cod_database_code               1520568
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,2/3+z
3 -x+y,-x,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
? ? ? ? ? ? ?
