A novel chiral oxazoline copper(Ⅱ)-based complex inhibits ovarian cancer growth in vitro and vivo by regulating VEGF/VEGFR2 downstream signaling pathways and apoptosis factors
Fan, Rong; Wei , Jing-Chen; Xu, Bing-Bing; Jin, Nan; Gong, Xiao-Yi; Qin, Xiuying; Dalton Transactions  (2023) –; doi:10.1039/D3DT01648J

data_7713522
_publ_section_title
;
 A novel chiral oxazoline copper(&#x2161;)-based complex inhibits ovarian
 cancer growth in vitro and vivo by regulating VEGF/VEGFR2 downstream
 signaling pathways and apoptosis factors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01648J
_journal_year                    2023
_chemical_absolute_configuration S
_chemical_formula_moiety         '2(C26 H28 Cu N2 O6 S2)'
_chemical_formula_sum            'C52 H56 Cu2 N4 O12 S4'
_chemical_formula_weight         1184.32
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-09 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                72.3194(8)
_cell_angle_beta                 67.0804(11)
_cell_angle_gamma                84.0598(9)
_cell_formula_units_Z            1
_cell_length_a                   10.68048(15)
_cell_length_b                   11.38830(10)
_cell_length_c                   12.62996(13)
_cell_measurement_reflns_used    37412
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      77.2020
_cell_measurement_theta_min      3.9470
_cell_volume                     1347.91(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42630
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.437
_diffrn_reflns_theta_min         3.968
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       columnar
_exptl_crystal_F_000             614
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9946
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0878
_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^)+(0.2440P)^2^+0.0250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                9745
_reflns_number_total             9946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01648j2.cif
_cod_data_source_block           20210109-lxf-9-23-e7a
_cod_database_code               7713522
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              49863