#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/06/20000690.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_20000690
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                   7.770252
_cell_length_b                   4.664672
_cell_length_c                   14.530662
_cell_volume                     526.674
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_E_10
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000690
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 1.256823 1.206852 0.863414
C47 C 1.452905 1.257585 0.865066
O48 O 1.513664 1.112466 0.948013
C49 C 1.386023 0.938652 0.979095
N50 N 1.241840 0.974377 0.929980
O51 O 1.413238 0.770744 1.044254
C52 C 1.191513 1.123090 0.768241
O53 O 1.244260 1.345916 0.707032
H54 H 1.186302 1.396573 0.887830
H55 H 1.197808 1.305335 0.644987
H56 H 1.489735 1.483141 0.869942
H57 H 1.126460 0.877134 0.946329
H58 H 1.246857 0.913957 0.748631
H59 H 1.518289 1.156394 0.806691
H60 H 1.050281 1.100302 0.769613
