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_7251127
_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 H20 F3 N O'
_chemical_formula_sum            'C23 H20 F3 N O'
_chemical_formula_weight         383.40
_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                 98.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1723(2)
_cell_length_b                   16.3213(4)
_cell_length_c                   10.3436(2)
_cell_measurement_reflns_used    19213
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0330
_cell_measurement_theta_min      1.8520
_cell_volume                     1863.91(7)
_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      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_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    -88.00  11.00   0.50   30.00    --  -17.97 -70.00-167.00  198
  2  \w    -47.00  53.00   0.50   30.00    --  -17.97  70.00 -36.00  200
  3  \w      8.00  46.00   0.50   30.00    --  -17.97  70.00 -36.00   76
  4  \w    -86.00 -34.00   0.50   30.00    --  -17.97 -70.00-167.00  104
  5  \w     12.00  65.00   0.50   30.00    --   17.27-125.00-120.00  106
  6  \w     -6.00  87.00   0.50   30.00    --   17.27  45.00  90.00  186
  7  \w     -4.00  23.00   0.50   30.00    --   17.27 -15.00 -90.00   54
  8  \w    -56.00 -13.00   0.50   30.00    --   17.27 -15.00 -90.00   86
  9  \w    -13.00  31.00   0.50   30.00    --   17.27  77.00 150.00   88
 10  \w     41.00  89.00   0.50   30.00    --   17.27  77.00 150.00   96
 11  \w    -33.00  -7.00   0.50   30.00    --   17.27 -70.00-167.00   52
 12  \w     -8.00  39.00   0.50   30.00    --   17.27  70.00 -36.00   94
 13  \w     22.00  50.00   0.50   30.00    --   17.27-125.00  90.00   56
 14  \w    -30.00  17.00   0.50   30.00    --  -17.97 -95.00 -30.00   94
 15  \w     22.00  61.00   0.50   30.00    --  -17.97  15.00 -30.00   78
 16  \w    -28.00  19.00   0.50   30.00    --  -17.97 -95.00-150.00   94
 17  \w    -30.00  17.00   0.50   30.00    --  -17.97 -95.00  90.00   94
 18  \w    -67.00 -13.00   0.50   30.00    --  -17.97 125.00 -90.00  108
 19  \w    -21.00  13.00   0.50   30.00    --  -17.97  15.00 -30.00   68
 20  \w    -15.00  19.00   0.50   30.00    --  -17.97 -95.00 150.00   68
 21  \w    -48.00  55.00   0.50   30.00    --  -17.97  77.00   0.00  206
 22  \w    -70.00 -14.00   0.50   30.00    --  -17.97 125.00  90.00  112
;
_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      -0.0598200000
_diffrn_orient_matrix_UB_12      -0.0076341000
_diffrn_orient_matrix_UB_13      -0.0317897000
_diffrn_orient_matrix_UB_21      0.0213879000
_diffrn_orient_matrix_UB_22      -0.0333502000
_diffrn_orient_matrix_UB_23      -0.0340671000
_diffrn_orient_matrix_UB_31      -0.0095303000
_diffrn_orient_matrix_UB_32      -0.0267918000
_diffrn_orient_matrix_UB_33      0.0514363000
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.214
_diffrn_reflns_theta_min         1.844
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71685
_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    1.366
_exptl_crystal_description       Plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+1.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3556
_reflns_number_total             4445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5md00585j2.cif
_cod_data_source_block           8f_prime
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251127
_shelx_shelxl_version_number     2019/3
_cell_oxdiff_length_a            11.17335(18)
_cell_oxdiff_length_b            16.3227(3)
_cell_oxdiff_length_c            10.34195(18)
_cell_oxdiff_angle_alpha         90.0188(15)
_cell_oxdiff_angle_beta          98.8098(14)
_cell_oxdiff_angle_gamma         89.9703(15)
_cell_oxdiff_volume              1863.91(6)
_cell_oxdiff_measurement_reflns_used 19213
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.990
_oxdiff_exptl_absorpt_empirical_full_min 0.734
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
014e780cd8a8dfec0409ff7d3840addc1d00025a2ae
;
_diffrn_oxdiff_digest_hkl
;
43d42eb339638d04ff1ca3c0ad81439da9c2d4
;
_shelx_res_checksum              81162
_shelx_hkl_checksum              48031