#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000770.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_20000770
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                 54.273233
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   7.931769
_cell_length_b                   8.939676
_cell_length_c                   9.095760
_cell_volume                     523.583
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_R_15
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000770
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 0.858069 0.256609 1.055822
C47 C 0.699767 0.335849 1.036185
O48 O 0.824469 0.439994 0.884850
C49 C 1.029673 0.402144 0.795207
N50 N 1.052523 0.294884 0.884834
O51 O 1.165359 0.465505 0.651531
C52 C 0.533285 0.423279 1.201665
O53 O 0.409595 0.315795 1.342724
H54 H 0.852746 0.301110 1.171134
H55 H 0.834967 0.135538 1.069930
H56 H 0.628349 0.256691 0.995003
H57 H 1.195593 0.258578 0.850008
H58 H 0.605802 0.501738 1.242182
H59 H 0.438656 0.486806 1.170896
H60 H 0.328979 0.370417 1.460674
