#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000734.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_20000734
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           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   14.518618
_cell_length_b                   6.509456
_cell_length_c                   5.693782
_cell_volume                     538.110
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_E_4
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000734
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.909046 0.961867 0.328226
C47 C 1.855503 0.881834 0.544775
O48 O 1.926565 0.831249 0.717750
C49 C 2.011514 0.863974 0.621748
N50 N 2.003927 0.937392 0.402952
O51 O 2.082805 0.823187 0.732405
C52 C 1.797478 0.691779 0.500281
O53 O 1.850730 0.525135 0.408475
H54 H 1.894825 0.870409 0.170174
H55 H 1.892960 1.123176 0.291147
H56 H 1.812951 1.003396 0.622734
H57 H 2.060211 0.984097 0.306122
H58 H 1.762885 0.644424 0.663407
H59 H 1.743110 0.728894 0.372915
H60 H 1.878634 0.450502 0.544786
