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_7249310
_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            'C54 H42 N2 O6 Zn'
_chemical_formula_weight         880.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                104.069(15)
_cell_angle_beta                 106.86(2)
_cell_angle_gamma                100.62(3)
_cell_formula_units_Z            2
_cell_length_a                   12.533(6)
_cell_length_b                   13.657(6)
_cell_length_c                   14.655(7)
_cell_measurement_reflns_used    7447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.48
_cell_volume                     2239.1(19)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0947
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40038
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.545
_diffrn_reflns_theta_max         23.545
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.889
_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    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0446P)^2^+2.5183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4642
_reflns_number_total             6642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4md00543k2.cif
_cod_data_source_block           s_CCDC2
_cod_database_code               7249310
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              90593