136 lines
4.1 KiB
Plaintext
136 lines
4.1 KiB
Plaintext
#------------------------------------------------------------------------------
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#$Date: 2015-05-01 08:48:03 +0000 (Fri, 01 May 2015) $
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#$Revision: 135472 $
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#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/91/1519159.cif $
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#------------------------------------------------------------------------------
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#
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# This file is available in the Crystallography Open Database (COD),
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# http://www.crystallography.net/
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#
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# All data on this site have been placed in the public domain by the
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# contributors.
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#
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data_1519159
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_publ_author_name 'Acharya, K.R.'
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_publ_section_title
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;
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Crystal structure of 6-[(1-methyl-4-nitroimidazol-5-yl)thio] purine
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;
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_journal_issue 2
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_journal_name_full
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'Proceedings of the Indian Academy of Sciences - Chemical Sciences'
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_journal_page_first 183
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_journal_page_last 187
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_journal_paper_doi 10.1007/BF02842141
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_journal_volume 93
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_journal_year 1984
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_chemical_formula_moiety 'C9 H7 N7 O2 S'
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_chemical_formula_sum 'C9 H7 N7 O2 S'
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_chemical_name_common Azathioprine
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_chemical_name_systematic
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6-[(1-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-purine
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_space_group_IT_number 14
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_symmetry_cell_setting monoclinic
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_symmetry_Int_Tables_number 14
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_symmetry_space_group_name_Hall '-P 2ybc'
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_symmetry_space_group_name_H-M 'P 1 21/c 1'
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_cell_angle_alpha 90
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_cell_angle_beta 105.99000
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_cell_angle_gamma 90
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_cell_formula_units_Z 4
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_cell_length_a 4.488(2)
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_cell_length_b 31.886(4)
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_cell_length_c 8.067(2)
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_cell_measurement_reflns_used 20
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_cell_measurement_temperature 413
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_cell_measurement_theta_max 26
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_cell_measurement_theta_min 12
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_cell_volume 1109.8(6)
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_citation_author_name 'Acharya, K.R.'
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_diffrn_radiation_probe x-ray
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_[local]_cod_data_source_file Azathioprine1984
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_[local]_cod_data_source_block Azathioprine
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_[local]_cod_cif_authors_sg_H-M 'P 21/c'
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_cod_original_cell_volume 1149.5
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_cod_database_code 1519159
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loop_
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_chemical_conn_bond_atom_1
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_chemical_conn_bond_atom_2
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_chemical_conn_bond_type
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1 8 sing
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1 14 sing
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2 3 doub
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2 8 sing
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3 4 sing
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3 5 sing
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5 6 doub
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6 7 sing
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6 12 sing
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7 8 doub
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7 9 sing
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8 1 sing
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9 10 doub
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10 11 sing
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10 12 sing
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12 13 sing
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14 15 doub
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14 19 sing
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15 16 sing
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15 24 sing
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16 17 doub
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17 18 sing
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17 19 sing
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19 20 sing
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20 21 sing
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20 22 sing
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20 23 sing
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24 25 doub
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24 26 doub
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20 21 sing
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20 22 sing
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20 23 sing
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16 17 doub
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17 19 sing
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14 15 doub
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loop_
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_symmetry_equiv_pos_as_xyz
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'x, y, z'
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'-x, -y, -z'
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'-x, y+1/2, -z+1/2'
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'x, -y+1/2, z+1/2'
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loop_
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_atom_site_label
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_atom_site_chemical_conn_number
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_adp_type
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_atom_site_B_iso_or_equiv
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_atom_site_type_symbol
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S1 1 0.540(1) 0.3863(1) 0.4318(6) Bani 3.3(5) S
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N2 2 0.353(3) 0.3885(4) 0.723(2) Bani 2.1(5) N
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C3 3 0.315(4) 0.4101(4) 0.856(2) Bani 2.1(5) C
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H3 4 0.25(3) 0.385(4) 0.96(2) Biso 2.8000 H
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N4 5 0.422(3) 0.4466(4) 0.915(1) Bani 2.0(6) N
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C5 6 0.575(3) 0.4655(5) 0.810(2) Bani 2.4(5) C
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C6 7 0.636(3) 0.4462(5) 0.667(1) Bani 2.4(5) C
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C7 8 0.510(3) 0.4086(5) 0.628(2) Bani 2.5(4) C
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N8 9 0.796(3) 0.4711(3) 0.587(2) Bani 2.2(3) N
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C9 10 0.837(3) 0.5039(5) 0.684(2) Bani 2.6(3) C
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H9 11 0.97(3) 0.537(4) 0.66(2) Biso 3.2000 H
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N10 12 0.711(3) 0.5005(3) 0.822(1) Bani 3.0(3) N
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H10 13 0.64(3) 0.515(4) 0.87(2) Biso 3.7000 H
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C11 14 0.382(4) 0.3377(5) 0.442(2) Bani 3.3(5) C
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C12 15 0.144(5) 0.3168(6) 0.334(2) Bani 2.5000 C
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N13 16 0.118(5) 0.2780(5) 0.373(3) Bani 2.7000 N
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C14 17 0.351(7) 0.2754(7) 0.512(3) Bani 3.6(5) C
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H14 18 0.44(3) 0.246(4) 0.59(2) Biso 4.6000 H
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N15 19 0.530(4) 0.3086(4) 0.559(2) Bani 2.9(6) N
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C16 20 0.797(5) 0.3125(5) 0.710(2) Bani 3.4(5) C
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H16a 21 0.73(3) 0.336(4) 0.82(2) Biso 4.2000 H
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H16b 22 0.82(3) 0.281(4) 0.73(2) Biso 4.2000 H
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H16c 23 0.94(3) 0.345(5) 0.68(2) Biso 4.2000 H
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N17 24 -0.082(4) 0.3350(5) 0.185(2) Bani 3.2(6) N
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O18 25 -0.036(3) 0.3696(4) 0.136(2) Bani 3.7(3) O
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O19 26 -0.316(4) 0.3156(5) 0.119(2) Bani 3.5(3) O
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