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_7720744
_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         'C30 H35 Au Cl N3 O4'
_chemical_formula_sum            'C30 H35 Au Cl N3 O4'
_chemical_formula_weight         734.02
_chemical_name_common            '[Au(ItBu)Indomethacin]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2kgdjz
_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                90
_cell_angle_beta                 107.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0824(4)
_cell_length_b                   10.9308(2)
_cell_length_c                   17.8822(4)
_cell_measurement_reflns_used    19943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3760
_cell_measurement_theta_min      3.0180
_cell_volume                     2989.89(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.907
_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    -70.00  51.00   1.00   22.00    --   10.17 -19.00 -90.00  121
  2  \w    -86.00  13.00   1.00   22.00    --  -11.42 -38.00-150.00   99
  3  \w    -42.00  21.00   1.00   22.00    --  -11.42 -77.00 120.00   63
  4  \w     37.00  62.00   1.00   22.00    --   10.17-178.00 150.00   25
  5  \w    -63.00  38.00   1.00   22.00    --   10.17 -57.00-180.00  101
;
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.694
_diffrn_reflns_theta_min         2.663
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_recrystallization_method 'Dichloromethane in pentane'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+1.8836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6927
_reflns_number_total             7681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00194g2.cif
_cod_data_source_block           fa053
_cod_depositor_comments
'Adding full bibliography for 7720742--7720745.cif.'
_cod_database_code               7720744
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.752
_shelx_estimated_absorpt_t_min   0.295
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C9(H9), C21(H21), C19(H19), C22(H22), C15(H15), C7(H7), C6(H6),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C12(H12A,
 H12B,H12C)
;
_shelx_res_checksum              67831
_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
;