#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000756.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_20000756
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                 162.368372
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   13.507585
_cell_length_b                   7.065213
_cell_length_c                   18.303988
_cell_volume                     529.105
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_R_1
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000756
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 -0.076028 0.347046 1.605060
C47 C 0.150072 0.197073 1.729896
O48 O 0.295691 0.293110 1.769143
C49 C 0.246465 0.483116 1.742222
N50 N 0.059461 0.519256 1.669151
O51 O 0.367291 0.599316 1.783985
C52 C -0.016859 0.016840 1.586517
O53 O -0.084042 -0.105309 1.599486
H54 H -0.331523 0.325835 1.408285
H55 H -0.066396 0.347744 1.671582
H56 H 0.351602 0.161190 1.908844
H57 H -0.012492 0.656071 1.631301
H58 H -0.240727 0.052589 1.398678
H59 H 0.147198 -0.060054 1.664843
H60 H -0.301891 -0.078761 1.469522
