#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000768.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_20000768
loop_
_publ_author_name
'Kendrick, John'
'Gourlay, Matthew D.'
'Neumann, Marcus A.'
'Leusen, Frank J. J.'
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C4 H7 N O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 143.052301
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   11.292480
_cell_length_b                   6.799648
_cell_length_c                   11.439500
_cell_volume                     527.982
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_R_13
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000768
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.665774 0.301616 1.748124
C47 C 0.688206 0.337927 1.898601
O48 O 0.743692 0.545179 1.952618
C49 C 0.775193 0.620997 1.868567
N50 N 0.739700 0.485529 1.758278
O51 O 0.828052 0.794827 1.897631
C52 C 0.845316 0.211453 2.080970
O53 O 0.768263 0.018459 2.039894
H54 H 0.755014 0.175709 1.790095
H55 H 0.511833 0.276411 1.601790
H56 H 0.548218 0.321058 1.834598
H57 H 0.752762 0.512807 1.679948
H58 H 0.979684 0.205489 2.133523
H59 H 0.883980 0.275864 2.196397
H60 H 0.798157 -0.067993 1.994912
