Deuterium labeling improves the therapeutic index of 3,3′-diselenodipropionic acid as anticancer agent: Insights from redox reactions
Gandhi, Vishwa V.; Pal, Manoj Kumar; Singh, Beena G.; Das, Ram P.; Wadawale, A. P.; Dey, Sandip; Kunwar, Amit; RSC Medicinal Chemistry  (2024) –; doi:10.1039/D4MD00105B

data_7248594
_publ_section_title
;
 Deuterium labeling improves the therapeutic index of
 3,3&#x2032;-diselenodipropionic acid as anticancer agent: Insights from
 redox reactions
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00105B
_journal_year                    2024
_chemical_formula_sum            'C12 H4 D16 O8 Se4'
_chemical_formula_weight         624.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-02-09 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.815(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5158(6)
_cell_length_b                   9.1291(9)
_cell_length_c                   19.1868(19)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.9630
_cell_measurement_theta_min      4.2570
_cell_volume                     962.73(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     22.00  62.00   0.50    2.92    --   -5.10  51.00   4.00   80
  2  \w    -20.00  27.00   0.50    2.92    --   -5.10 -99.00 -60.00   94
  3  \w    -18.00  28.00   0.50    2.92    --   -5.10 -99.00  90.00   92
  4  \w    -20.00  20.00   0.50    2.92    --   -5.10 -99.00 150.00   80
  5  \w    -60.00   8.00   0.50    2.92    --   -5.10 -51.00-141.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0147322000
_diffrn_orient_matrix_UB_12      -0.0183323000
_diffrn_orient_matrix_UB_13      -0.0360237000
_diffrn_orient_matrix_UB_21      -0.1047105000
_diffrn_orient_matrix_UB_22      0.0453003000
_diffrn_orient_matrix_UB_23      -0.0042591000
_diffrn_orient_matrix_UB_31      0.0739700000
_diffrn_orient_matrix_UB_32      0.0604275000
_diffrn_orient_matrix_UB_33      -0.0077350000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3830
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.655
_diffrn_reflns_theta_min         4.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.655
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.5148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.745
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1284P)^2^+15.5350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                849
_reflns_number_total             1202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4md00105b2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248594
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.701
_oxdiff_exptl_absorpt_empirical_full_min 0.621
_oxdiff_exptl_absorpt_empirical_full_max 1.875
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01e9936e76964e95a88a52869c7534ee7c004827361
;
_diffrn_oxdiff_digest_hkl
;
01c908d84697d7c2a6ce5e742a8737f3d94e8f
;
_shelx_res_checksum              72098
_shelx_hkl_checksum              31180