Bioactivity of a radical scavenger bis(pyrazolium <i>p</i>-toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis.
Balachandar, S.; Sethuram, M.; Muthuraja, P.; Dhandapani, M.; Toxicology research 8 (2019) 421–431; doi:10.1039/c8tx00258d

data_1550664
_publ_section_title
;
 Bioactivity of a radical scavenger bis(pyrazolium
 <i>p</i>-toluenesulphonate) on ctDNA and certain microbes: a combined
 experimental and theoretical analysis.
;
_journal_issue                   3
_journal_name_full               'Toxicology research'
_journal_page_first              421
_journal_page_last               431
_journal_paper_doi               10.1039/c8tx00258d
_journal_volume                  8
_journal_year                    2019
_chemical_formula_moiety         'C7 H7 O3 S, C3 H5 N2'
_chemical_formula_sum            'C10 H12 N2 O3 S'
_chemical_formula_weight         240.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-18 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9318(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.36375(15)
_cell_length_b                   15.7571(3)
_cell_length_c                   15.7989(3)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7410
_cell_measurement_theta_min      4.0000
_cell_volume                     2288.76(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9486
_diffrn_reflns_theta_full        71.78
_diffrn_reflns_theta_max         71.78
_diffrn_reflns_theta_min         2.8043
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57306
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.0
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+0.8363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3883
_reflns_number_total             4398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tx00258d2.cif
_cod_data_source_block           rc84
_cod_depositor_comments          'Adding full bibliography for 1550664.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1550664