Strong in vitro anticancer activity of copper(II) and zinc(II) complexes containing naturally occurring Lapachol: Cellular effects in ovarian A2780 cells
Stocchetti, Sara; Vanco, Jan; Belza, Jan; Dvorak, Zdenek; Travnicek, Zdenek; RSC Medicinal Chemistry  (2024) –; doi:10.1039/D4MD00543K

data_7249309
_publ_section_title
;
 Strong in vitro anticancer activity of copper(II) and zinc(II) complexes
 containing naturally occurring Lapachol: Cellular effects in ovarian
 A2780 cells
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00543K
_journal_year                    2024
_chemical_formula_sum            'C43 H36 N2 O6 Zn'
_chemical_formula_weight         742.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.00(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.625(10)
_cell_length_b                   14.831(16)
_cell_length_c                   22.80(2)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.26
_cell_volume                     3588(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2341
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41743
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.843
_diffrn_reflns_theta_max         23.843
_diffrn_reflns_theta_min         2.075
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0755
_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^)+(0.0788P)^2^+6.9100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3101
_reflns_number_total             5508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4md00543k2.cif
_cod_data_source_block           s_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249309
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              2599