#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200054.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_7200054
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
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 100.576556
_cell_angle_gamma                90.000000
_cell_length_a                   5.305266
_cell_length_b                   5.986117
_cell_length_c                   9.105592
_cell_volume                     284.262
_cod_data_source_file            4HMO_enantiopure.cif
_cod_data_source_block           4HMO_E_12
_cod_original_sg_symbol_H-M      'P 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200054
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.160700 1.124372 0.206932
C17 C -0.012327 0.946704 0.258620
O18 O 0.109762 0.734369 0.232022
C19 C 0.269344 0.771701 0.130883
N20 N 0.282414 0.992036 0.104856
O21 O 0.373948 0.613733 0.078824
C22 C 0.357999 1.223407 0.334841
O23 O 0.234294 1.365122 0.426310
H24 H 0.047215 1.260611 0.147122
H25 H 0.178341 1.499120 0.366794
H26 H -0.204743 0.945268 0.190094
H27 H 0.400849 1.056114 0.037086
H28 H 0.454394 1.089808 0.406834
H29 H -0.023856 0.955395 0.377060
H30 H 0.503559 1.316009 0.287334
