Glioblastoma Antitumoral Activity of Tetrahydroquinoline-derived Triarylmethanes
Branco, Daniela; Yektaei, Zahra; Chandrabose, Sureka; Almeida Paz, Filipe Alexandre; Kandhavelu, Meenakshisundaram; Candeias, Nuno R.; RSC Medicinal Chemistry  (2025) –; doi:10.1039/D5MD00585J

data_7251126
_publ_section_title
;
 Glioblastoma Antitumoral Activity of Tetrahydroquinoline-derived
 Triarylmethanes
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D5MD00585J
_journal_year                    2025
_chemical_formula_moiety         'C23 H19 Cl F3 N O'
_chemical_formula_sum            'C23 H19 Cl F3 N O'
_chemical_formula_weight         417.84
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '1 July 2025'
_audit_creation_method           'SHELXL-2019/3, manual editing plus enCIFer'
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5738(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.45488(17)
_cell_length_b                   17.2029(3)
_cell_length_c                   9.67733(13)
_cell_measurement_reflns_used    17240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.4240
_cell_measurement_theta_min      2.1130
_cell_volume                     1890.35(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  SHELXL-2019/3
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_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    -65.00  32.00   0.50   30.00    --   16.65 -26.00-146.00  194
  2  \w    -65.00  32.00   0.50   30.00    --   16.65 -26.00-146.00  194
  3  \w    -32.00  65.00   0.50   30.00    --  -17.28  26.00  16.00  194
  4  \w    -99.00  26.00   0.50   30.00    --  -17.28 -26.00-146.00  250
  5  \w     16.00  93.00   0.50   30.00    --   16.65  15.00-180.00  154
  6  \w    -69.00  22.00   0.50   30.00    --   16.65 -15.00 120.00  182
  7  \w     19.00  69.00   0.50   30.00    --   16.65  26.00  16.00  100
  8  \w     13.00  74.00   0.50   30.00    --   16.65-125.00  60.00  122
  9  \w    -24.00  39.00   0.50   30.00    --   16.65  15.00-180.00  126
 10  \w    -59.00 -10.00   0.50   30.00    --   16.65 -45.00 120.00   98
 11  \w     -1.00  49.00   0.50   30.00    --   16.65 -45.00 120.00  100
 12  \w     14.00  74.00   0.50   30.00    --   16.65-125.00-120.00  120
 13  \w    -61.00  48.00   0.50   30.00    --   16.65 -45.00-150.00  218
 14  \w    -26.00  19.00   0.50   30.00    --  -17.28 -95.00-180.00   90
 15  \w    -53.00 -19.00   0.50   30.00    --  -17.28 125.00-180.00   68
 16  \w    -19.00  15.00   0.50   30.00    --  -17.28 -95.00 -30.00   68
 17  \w     -7.00  21.00   0.50   30.00    --  -17.28 -95.00  90.00   56
 18  \w    -13.00  25.00   0.50   30.00    --  -17.28 -95.00-120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0610926000
_diffrn_orient_matrix_UB_12      -0.0063126000
_diffrn_orient_matrix_UB_13      -0.0198749000
_diffrn_orient_matrix_UB_21      -0.0114950000
_diffrn_orient_matrix_UB_22      0.0132118000
_diffrn_orient_matrix_UB_23      0.0663139000
_diffrn_orient_matrix_UB_31      -0.0060856000
_diffrn_orient_matrix_UB_32      0.0385514000
_diffrn_orient_matrix_UB_33      -0.0259599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22476
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.589
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0354P)^2^+1.1666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3059
_reflns_number_total             3385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5md00585j2.cif
_cod_data_source_block           8a_prime
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251126
_shelx_shelxl_version_number     2019/3
_cell_oxdiff_length_a            11.45610(16)
_cell_oxdiff_length_b            17.2000(3)
_cell_oxdiff_length_c            9.67827(12)
_cell_oxdiff_angle_alpha         90.0175(11)
_cell_oxdiff_angle_beta          97.5891(11)
_cell_oxdiff_angle_gamma         89.9794(12)
_cell_oxdiff_volume              1890.35(5)
_cell_oxdiff_measurement_reflns_used 17240
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.969
_oxdiff_exptl_absorpt_empirical_full_min 0.915
_oxdiff_exptl_absorpt_empirical_full_max 1.147
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01e26d9334202c19a697357b9eb1bfcd9b000250a69
;
_diffrn_oxdiff_digest_hkl
;
434ca5323bd2a2decbc1495127636a4a3f9965
;
_shelx_res_checksum              18253
_shelx_hkl_checksum              95573