Concurrent Cu(II)-initiated Fenton-like Reaction and Glutathione Depletion to Escalate Chemodynamic Therapy
Gautam, Ritika; Kumar, Ashwini; Chaudhary, Ayushi; Agrahari, Bhumika; Chaudhary, Kajal; Kumar, Pooran; Chemical Communications  (2023) –; doi:10.1039/D3CC04519F

data_7132272
_publ_section_title
;
 Concurrent Cu(II)-initiated Fenton-like Reaction and Glutathione
 Depletion to Escalate Chemodynamic Therapy
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04519F
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H18 Br N2 O2'
_chemical_formula_sum            'C22 H18 Br N2 O2'
_chemical_formula_weight         422.29
_chemical_name_systematic        HL4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.216(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1334(11)
_cell_length_b                   17.550(4)
_cell_length_c                   20.516(4)
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.32
_cell_volume                     1848.3(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31234
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.484
_diffrn_reflns_theta_min         2.300
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8805.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 2154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+1.4618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.863
_reflns_Friedel_fraction_max     0.802
_reflns_number_gt                6734
_reflns_number_total             8429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04519f3.cif
_cod_data_source_block           HL4_o_0m_a
_cod_depositor_comments
;

2024-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H36 Br2 N4 O4'
_cod_original_formula_weight         844.59
_cod_original_formula_moiety         '2(C22 H18 Br N2 O2)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1848.4(6)
_cod_database_code               7132272
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C29(H29), C21(H21), C27(H27), C17(H17), C31(H31), C43(H43),
 C39(H39), C10(H10), C9(H9), C24(H24), C2(H2), C18(H18), C41(H41), C19(H19),
 C25(H25), C34(H34), C32(H32), C33(H33), C12(H12), C40(H40), C11(H11), C3(H3A),
 C20(H20), C42(H42)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C22(H22A,H22B,H22C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_shelx_res_checksum              46875
_shelx_hkl_checksum              35879
_olex2_submission_special_instructions 'No special instructions were received'