Diosgenin derivatives developed from Pd(ii) catalysed dehydrogenative coupling exert an effect on breast cancer cells by abrogating their growth and facilitating apoptosis via regulating the AKT1 pathway
Dharani, S.; Kalaiarasi, G.; Ravi, M.; Sathan Raj, N.; Lynch, Vincent M.; Prabhakaran, R.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00514J

data_7710046
_publ_section_title
;
 Diosgenin derivatives developed from Pd(ii) catalysed dehydrogenative
 coupling exert an effect on breast cancer cells by abrogating their
 growth and facilitating apoptosis via regulating the AKT1 pathway
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00514J
_journal_year                    2022
_chemical_formula_moiety         'C11 H8 N3 O2 S, Pd, Cl, H2 O, C3 H7 N O'
_chemical_formula_sum            'C14 H17 Cl N4 O4 Pd S'
_chemical_formula_weight         479.22
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
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_cell_angle_gamma                86.314(6)
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_cell_length_b                   9.042(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.25
_cell_volume                     864.5(4)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11272
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         2.760
_diffrn_source                   'fine focus selaed tube'
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
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_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0223P)^2^+0.2110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3808
_reflns_number_total             4261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00514j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        864.6(4)
_cod_database_code               7710046
_shelx_shelxl_version_number     2016/6
_exptl_absorpt_special_details
;
SADABS.  G. M. Sheldrick.
;
_shelx_res_checksum              46172