Tryptanthrin derivative copper(ii) complexes with high antitumor activity by inhibiting telomerase activity, and inducing mitochondria-mediated apoptosis and S-phase arrest in BEL-7402
Qin, Qi-Pin; Zou, Bi-Qun; Tan, Ming-Xiong; Wang, Shu-Long; Liu, Yan-Cheng; Liang, Hong; New Journal of Chemistry 42 (2018) 15479–; doi:10.1039/C8NJ03005G

data_7057646
_publ_section_title
;
 Tryptanthrin derivative copper(ii) complexes with high antitumor activity
 by inhibiting telomerase activity, and inducing mitochondria-mediated
 apoptosis and S-phase arrest in BEL-7402
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15479
_journal_paper_doi               10.1039/C8NJ03005G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H14 Br2 Cl2 Cu N4 O4'
_chemical_formula_sum            'C30 H14 Br2 Cl2 Cu N4 O4'
_chemical_formula_weight         788.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-11-11
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.096(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8609(12)
_cell_length_b                   13.7631(15)
_cell_length_c                   18.269(2)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      3.11
_cell_volume                     2709.9(5)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19518
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_correction_T_min  0.4872
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Red brown'
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.472
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1754P)^2^+0.8933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                2738
_reflns_number_total             5501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj03005g2.cif
_cod_data_source_block           20161113_0m
_cod_depositor_comments
'Adding full bibliography for 7057645--7057646.cif.'
_cod_database_code               7057646