#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/06/20000686.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_20000686
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                   10.663481
_cell_length_b                   11.314011
_cell_length_c                   4.545259
_cell_volume                     548.371
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_E_6
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000686
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 1.533560 1.014155 1.172747
C47 C 1.598308 0.909110 1.022462
O48 O 1.500386 0.857514 0.836235
C49 C 1.387412 0.898970 0.929007
N50 N 1.402411 0.978416 1.146274
O51 O 1.288202 0.863631 0.814386
C52 C 1.553104 1.132795 1.019815
O53 O 1.680724 1.166701 1.046756
H54 H 1.562334 1.020278 1.403946
H55 H 1.692744 1.239731 0.929686
H56 H 1.628586 0.841695 1.179873
H57 H 1.329409 1.031217 1.217283
H58 H 1.524643 1.124764 0.787048
H59 H 1.677006 0.932850 0.880496
H60 H 1.489862 1.198493 1.120394
