Diazepam-based covalent modifiers of GPX4 induce ferroptosis in liver cancer cells.
Yadav, Dharmendra K.; Tiwari, Sona; Senthil, Sathyapriya; Vechalapu, Sai Kumari; Duraisamy, Santhosh; Rawat, Viral; Rahman, Mohammed Isfahur; Khanna, Shweta; Allimuthu, Dharmaraja; Chemical communications (Cambridge, England) 60 (2024) 1928–1931; doi:10.1039/d3cc06215e

data_7132625
_publ_section_title
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 Diazepam-based covalent modifiers of GPX4 induce ferroptosis in liver
 cancer cells.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1928
_journal_page_last               1931
_journal_paper_doi               10.1039/d3cc06215e
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H17 Cl N2 O2'
_chemical_formula_sum            'C20 H17 Cl N2 O2'
_chemical_formula_weight         352.822
_chemical_name_systematic        SP-446
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2787(5)
_cell_length_b                   11.9147(6)
_cell_length_c                   27.5592(15)
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.62
_cell_volume                     3375.1(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52444
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9958
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.72
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.9319.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1474.037
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method 'ethyl acetate: hexane 1:2'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.3428
_refine_diff_density_min         -0.2245
_refine_diff_density_rms         0.0539
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.31(2)
_refine_ls_d_res_high            0.7490
_refine_ls_d_res_low             7.4899
_refine_ls_goodness_of_fit_ref   1.0502
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0502
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+1.3157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              36
_reflns_limit_l_min              -36
_reflns_number_gt                7540
_reflns_number_total             8372
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc06215e3.cif
_cod_data_source_block           9augb_a
_cod_depositor_comments
;
Adding full bibliography for 7132622--7132625.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H34 Cl2 N4 O4'
_cod_original_formula_weight         705.645
_cod_original_formula_moiety         '2(C20 H17 Cl N2 O2)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               7132625
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C013(H013)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00c,H00d), C00I(H00e,H00g), C8(H8a,H8b), C00Q(H00a,H00b), C010(H01a,
 H01b), C01E(H01e,H01f)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C5(H5), C00J(H00J), C14(H14), C00O(H00O), C15(H15), C00X(H00X),
 C00Y(H00Y), C4(H4), C011(H011), C2(H2), C3(H3), C13(H13), C11(H11), C017(H017),
  C12(H12), C019(H019), C01B(H01c)
2.d :
 C17(H17), C01D(H01D)
;
_olex2_submission_special_instructions 'No special instructions were received'