#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000715.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_20000715
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                 171.011199
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   25.313814
_cell_length_b                   7.323289
_cell_length_c                   18.230229
_cell_volume                     528.022
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_R_10
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000715
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 -0.131476 0.259768 1.159508
C47 C -0.323470 0.186851 0.963806
O48 O -0.178109 0.005932 1.177441
C49 C 0.107660 -0.011430 1.529297
N50 N 0.151438 0.132113 1.544881
O51 O 0.296079 -0.147557 1.793992
C52 C -0.017659 0.457771 1.320155
O53 O 0.179644 0.487340 1.654993
H54 H -0.288757 0.244573 0.894294
H55 H 0.221071 0.620172 1.713943
H56 H -0.593161 0.168305 0.583647
H57 H 0.350172 0.141021 1.780681
H58 H 0.129846 0.489395 1.472569
H59 H -0.278645 0.270518 1.074071
H60 H -0.244475 0.545060 1.008248
