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#$Date: 2025-08-21 13:10:50 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000131.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_5000131
loop_
_publ_author_name
'Sletten, E.'
'Sletten, J.'
'Jensen, L. H.'
_publ_section_title
;
 The crystal and molecular structure of 6-mercaptopurine monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1330
_journal_page_last               1338
_journal_paper_doi               10.1107/S0567740869004018
_journal_volume                  25
_journal_year                    1969
_chemical_formula_sum            'C5 H6 N4 O S'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.64(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.294(2)
_cell_length_b                   7.732(1)
_cell_length_c                   12.379(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C5 H6 N4 O1 S1'
_cod_database_code               5000131
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.36715 -0.33155 0.64196
C2 C 0.26274 -0.48379 0.53010
C3 C 0.30638 -0.46245 0.44215
C4 C 0.38593 -0.36938 0.45313
C5 C 0.18434 -0.61030 0.39111
H1 H 0.45760 -0.24150 0.57570
H2 H 0.40700 0.10360 0.41010
H3 H 0.45610 -0.00510 0.37280
H4 H 0.39390 -0.27730 0.70890
H5 H 0.26530 -0.54860 0.28840
H6 H 0.13890 -0.67710 0.34460
N1 N 0.41108 -0.30486 0.55917
N2 N 0.29290 -0.41897 0.63336
N3 N 0.25422 -0.54431 0.35395
N4 N 0.18647 -0.57708 0.49672
O1 O 0.44132 0.09815 0.36961
S1 S 0.44631 -0.33717 0.35599
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
N 0.68
O 0.68
S 0.99
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 2724350
