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_7132269
_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         'C26 H28 N3 O2, N O3, H2 O'
_chemical_formula_sum            'C26 H30 N4 O6'
_chemical_formula_weight         494.54
_chemical_name_systematic        HL8
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_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                78.4470(10)
_cell_angle_beta                 76.3600(10)
_cell_angle_gamma                89.9920(10)
_cell_formula_units_Z            1
_cell_length_a                   5.3560(2)
_cell_length_b                   10.9666(4)
_cell_length_c                   11.0710(4)
_cell_measurement_reflns_used    4895
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.41
_cell_volume                     618.38(4)
_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
_diffrn_measured_fraction_theta_full 0.997
_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  0.0264
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10625
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_min         1.934
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9276.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       needle
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1589 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0493P)^2^+0.1097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_full    0.710
_reflns_Friedel_fraction_max     0.639
_reflns_number_gt                4621
_reflns_number_total             5021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04519f3.cif
_cod_data_source_block           HL8_o_0m_a
_cod_database_code               7132269
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Free rotating group:
 O3(H3A)
2.b Ternary CH refined with riding coordinates:
 C15(H15)
2.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C23(H23A,H23B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C21(H21), C17(H17), C9(H9), C7(H7), C11(H11),
 C12(H12), C10(H10), C19(H19), C20(H20), C18(H18)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              46340
_shelx_hkl_checksum              28482
_olex2_submission_special_instructions 'No special instructions were received'