Gold(I)-Indomethacin Anticancer Candidates with Anti-Breast Cancer Stem Cell Properties
Rigon, Laura; Bouye, Fatima A.; Planckaert, Tom; Gandin, Valentina; Scattolin, Thomas; Nolan, Steven P.; Bracho Pozsoni, Nestor; Donati, Chiara; Tzouras, Nikolaos V.; Van Hecke, Kristof; Dalton Transactions  (2026) –; doi:10.1039/D6DT00194G

data_7720745
_publ_section_title
;
 Gold(I)-indomethacin anticancer candidates with anti-breast cancer stem
 cell properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5960
_journal_page_last               5969
_journal_paper_doi               10.1039/d6dt00194g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C46 H53 Au Cl N3 O4, 1[C4H8O]'
_chemical_formula_sum            'C50 H61 Au Cl N3 O5'
_chemical_formula_weight         1016.43
_chemical_name_common            '[Au(SIPr)Indomethacin]'
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2kgdl1
_audit_creation_date             2024-07-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                68.085(2)
_cell_angle_beta                 82.881(2)
_cell_angle_gamma                89.550(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4741(3)
_cell_length_b                   14.8105(4)
_cell_length_c                   16.0502(2)
_cell_measurement_reflns_used    22478
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2790
_cell_measurement_theta_min      3.0730
_cell_volume                     2290.09(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     39.00  99.00   1.00   14.00    --   10.44 178.00 -90.00   60
  2  \w    -42.00  43.00   1.00   14.00    --   10.44 -77.00 -90.00   85
  3  \w    -40.00  61.00   1.00   14.00    --  -11.69  57.00 150.00  101
  4  \w    -42.00  21.00   1.00   14.00    --  -11.69 -77.00-120.00   63
  5  \w    -84.00  16.00   1.00   14.00    --  -11.69 -57.00   0.00  100
  6  \w    -42.00  43.00   1.00   14.00    --   10.44 -77.00  30.00   85
  7  \w    -18.00  84.00   1.00   14.00    --   10.44  57.00-150.00  102
  8  \w    -42.00  43.00   1.00   14.00    --   10.44 -77.00  60.00   85
  9  \w    -40.00  17.00   1.00   14.00    --  -11.69  57.00 -60.00   57
 10  \w    -42.00  21.00   1.00   14.00    --  -11.69 -77.00 120.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.677
_diffrn_reflns_theta_min         2.508
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
_exptl_crystal_recrystallization_method 'Tetrahydrofuran in pentane'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         11632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0362P)^2^+1.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9858
_reflns_number_total             11632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00194g2.cif
_cod_data_source_block           nb401
_cod_depositor_comments
'Adding full bibliography for 7720742--7720745.cif.'
_cod_database_code               7720745
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.358
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32), C41(H41), C44(H44)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C15(H15), C16(H16), C18(H18), C19(H19), C25(H25),
 C26(H26), C27(H27), C37(H37), C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              46567
_shelx_fab_checksum              33397
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;