#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000722.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_20000722
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                 118.353137
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   7.318625
_cell_length_b                   9.549921
_cell_length_c                   8.528523
_cell_volume                     524.571
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_R_17
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000722
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 0.283033 0.394990 1.217372
C47 C 0.157546 0.279523 1.081761
O48 O 0.135387 0.328057 0.911321
C49 C 0.202196 0.463527 0.928696
N50 N 0.281672 0.505419 1.098835
O51 O 0.182932 0.529688 0.796583
C52 C 0.503159 0.350188 1.352490
O53 O 0.607416 0.276738 1.272084
H54 H 0.201307 0.429604 1.290290
H55 H 0.687133 0.344849 1.238854
H56 H 0.002258 0.265557 1.067703
H57 H 0.320259 0.608318 1.139861
H58 H 0.593765 0.442838 1.424224
H59 H 0.237440 0.178598 1.112147
H60 H 0.493579 0.280464 1.450693
