Inhibition of peroxynitrite- and peroxidase-mediated protein tyrosine nitration by imidazole-based thiourea and selenourea derivatives.
Bhabak, Krishna P.; Satheeshkumar, Kandhan; Jayavelu, Subramaniam; Mugesh, Govindasamy; Organic & biomolecular chemistry 9 (2011) 7343–7350; doi:10.1039/c1ob05773a

data_7152035
_publ_section_title
;
 Inhibition of peroxynitrite- and peroxidase-mediated protein tyrosine
 nitration by imidazole-based thiourea and selenourea derivatives.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7343
_journal_page_last               7350
_journal_paper_doi               10.1039/c1ob05773a
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C11 H16 N4 S2'
_chemical_formula_sum            'C11 H16 N4 S2'
_chemical_formula_weight         268.40
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.893(2)
_cell_length_b                   20.222(6)
_cell_length_c                   9.776(3)
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_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.6
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_cell_volume                     1305.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_exptl_crystal_colour            'Pale Yellow'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            c1ob05773a.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1305.7(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7152035