#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000776.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_20000776
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           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   16.057052
_cell_length_b                   4.946941
_cell_length_c                   6.818197
_cell_volume                     541.592
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_R_21
_cod_cif_authors_sg_H-M          'P n a 2_1'
_tcod_database_code              20000776
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,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 0.860254 1.621843 1.192047
C47 C 0.878938 1.504638 0.987261
O48 O 0.965033 1.590681 0.947767
C49 C 0.986681 1.783052 1.080781
N50 N 0.926452 1.819876 1.213067
O51 O 1.055165 1.901125 1.066713
C52 C 0.823369 1.611464 0.823661
O53 O 0.824460 1.898234 0.808040
H54 H 0.798455 1.714587 1.197560
H55 H 0.864148 1.467105 1.307317
H56 H 0.878045 1.283204 0.986176
H57 H 0.934959 1.934398 1.337896
H58 H 0.841352 1.514653 0.684495
H59 H 0.759166 1.550081 0.858012
H60 H 0.873191 1.953078 0.728669
