Pyrido-indole-one hybrids as potential anticancer agents against breast carcinoma: development of Ru(ii)-catalyzed annulation of indole-2-carboxamides, biological screening and molecular docking studies.
Pradeep Kumar, Mommuleti; Sarkar, Tukki; Durga Prasad, Vemavarapu; Sharma, Nidhi; Kumar B, Harish; Sai Balaji, Andagulapati; Nagendra Babu, Bathini; RSC advances 15 (2025) 35445–35459; doi:10.1039/d5ra06548h

data_7250913
_publ_section_title
;
 Pyrido-indole-one hybrids as potential anticancer agents against breast
 carcinoma: development of Ru(ii)-catalyzed annulation of
 indole-2-carboxamides, biological screening and molecular docking
 studies.
;
_journal_issue                   42
_journal_name_full               'RSC advances'
_journal_page_first              35445
_journal_page_last               35459
_journal_paper_doi               10.1039/d5ra06548h
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C34 H28 N2 O3'
_chemical_formula_sum            'C34 H28 N2 O3'
_chemical_formula_weight         512.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-27 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1317(3)
_cell_length_b                   16.3483(5)
_cell_length_c                   41.1137(14)
_cell_measurement_reflns_used    8566
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.806
_cell_measurement_theta_min      2.693
_cell_volume                     5465.6(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON C14 HPAD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            52848
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.981
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.8496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3606
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra06548h2.cif
_cod_data_source_block           mo_VA236
_cod_database_code               7250913
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              18598