How does ferrocene correlate with ferroptosis? Multiple approaches to explore ferrocene-appended GPX4 inhibitors as anticancer agents.
Li, Wei; Yu, Jing; Wang, Jing; Fan, Xuejing; Xu, Ximing; Wang, Hui; Xiong, Ying; Li, Xinyu; Zhang, Xiaomin; Zhang, Qianer; Qi, Xin; Pigeon, Pascal; Gu, Qing; Bruno-Colmenarez, Julia; Jaouen, Gérard; McGlinchey, Michael J.; Qiu, Xue; You, Shu-Li; Li, Jing; Wang, Yong; Chemical science 15 (2024) 10477–10490; doi:10.1039/d4sc02002b

data_1571755
_publ_section_title
;
 How does ferrocene correlate with ferroptosis? Multiple approaches to
 explore ferrocene-appended GPX4 inhibitors as anticancer agents.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              10477
_journal_page_last               10490
_journal_paper_doi               10.1039/d4sc02002b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C30 H27 Cl Fe N2 O3'
_chemical_formula_weight         554.83
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.242(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7467(5)
_cell_length_b                   13.7604(3)
_cell_length_c                   19.3018(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5230.4(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16531
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.693
_diffrn_reflns_theta_min         3.919
_exptl_absorpt_coefficient_mu    5.845
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             2304
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0416P)^2^+8.4356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4046
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02002b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1571755--1571757.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571755
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90743