0128/ob1/repro.cif at main · oneafter/0128 · GitHub

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#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/91/1519159.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_1519159
_publ_author_name                'Acharya, K.R.'
_publ_section_title
;
 Crystal structure of 6-[(1-methyl-4-nitroimidazol-5-yl)thio] purine
;
_journal_issue                   2
_journal_name_full
'Proceedings of the Indian Academy of Sciences - Chemical Sciences'
_journal_page_first              183
_journal_page_last               187
_journal_paper_doi               10.1007/BF02842141
_journal_volume                  93
_journal_year                    1984
_chemical_formula_moiety         'C9 H7 N7 O2 S'
_chemical_formula_sum            'C9 H7 N7 O2 S'
_chemical_name_common            Azathioprine
_chemical_name_systematic
6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine
_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
_cell_angle_beta                 105.99000
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.488(2)
_cell_length_b                   31.886(4)
_cell_length_c                   8.067(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    413
_cell_measurement_theta_max      26
_cell_measurement_theta_min      12
_cell_volume                     1109.8(6)
_citation_author_name            'Acharya, K.R.'
_diffrn_radiation_probe          x-ray
_cod_data_source_file            Azathioprine1984
_cod_data_source_block           Azathioprine
_cod_original_cell_volume        1149.5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519159
loop_
_chemical_conn_bond_atom_1
_chemical_conn_bond_atom_2
_chemical_conn_bond_type
1 8 sing
1 14 sing
2 3 doub
2 8 sing
3 4 sing
3 5 sing
5 6 doub
6 7 sing
6 12 sing
7 8 doub
7 9 sing
8 1 sing
9 10 doub
10 11 sing
10 12 sing
12 13 sing
14 15 doub
14 19 sing
15 16 sing
15 24 sing
16 17 doub
17 18 sing
17 19 sing
19 20 sing
20 21 sing
20 22 sing
20 23 sing
24 25 doub
24 26 doub
20 21 sing
20 22 sing
20 23 sing
16 17 doub
17 19 sing
14 15 doub
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_chemical_conn_number
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
S1 1 0.540(1) 0.3863(1) 0.4318(6) Bani 3.3(5) S
N2 2 0.353(3) 0.3885(4) 0.723(2) Bani 2.1(5) N
C3 3 0.315(4) 0.4101(4) 0.856(2) Bani 2.1(5) C
H3 4 0.25(3) 0.385(4) 0.96(2) Biso 2.8000 H
N4 5 0.422(3) 0.4466(4) 0.915(1) Bani 2.0(6) N
C5 6 0.575(3) 0.4655(5) 0.810(2) Bani 2.4(5) C
C6 7 0.636(3) 0.4462(5) 0.667(1) Bani 2.4(5) C
C7 8 0.510(3) 0.4086(5) 0.628(2) Bani 2.5(4) C
N8 9 0.796(3) 0.4711(3) 0.587(2) Bani 2.2(3) N
C9 10 0.837(3) 0.5039(5) 0.684(2) Bani 2.6(3) C
H9 11 0.97(3) 0.537(4) 0.66(2) Biso 3.2000 H
N10 12 0.711(3) 0.5005(3) 0.822(1) Bani 3.0(3) N
H10 13 0.64(3) 0.515(4) 0.87(2) Biso 3.7000 H
C11 14 0.382(4) 0.3377(5) 0.442(2) Bani 3.3(5) C
C12 15 0.144(5) 0.3168(6) 0.334(2) Bani 2.5000 C
N13 16 0.118(5) 0.2780(5) 0.373(3) Bani 2.7000 N
C14 17 0.351(7) 0.2754(7) 0.512(3) Bani 3.6(5) C
H14 18 0.44(3) 0.246(4) 0.59(2) Biso 4.6000 H
N15 19 0.530(4) 0.3086(4) 0.559(2) Bani 2.9(6) N
C16 20 0.797(5) 0.3125(5) 0.710(2) Bani 3.4(5) C
H16a 21 0.73(3) 0.336(4) 0.82(2) Biso 4.2000 H
H16b 22 0.82(3) 0.281(4) 0.73(2) Biso 4.2000 H
H16c 23 0.94(3) 0.345(5) 0.68(2) Biso 4.2000 H
N17 24 -0.082(4) 0.3350(5) 0.185(2) Bani 3.2(6) N
O18 25 -0.036(3) 0.3696(4) 0.136(2) Bani 3.7(3) O
O19 26 -0.316(4) 0.3156(5) 0.119(2) Bani 3.5(3) O