Fluorescence quenching of V(iii) ions by a 4-benzylaniline-derived Schiff base-functionalized organosilane: unveiling antiproliferative potential through in vitro analysis and molecular docking
Singh, Gurjaspreet; Jyoti,; Singh, Amanpreet; Sharma, Devina; Gill, Baljinder Singh; Singh, Jandeep; George, Nancy; Baliyan, Deepanjali; Kaur, Amarjit; New Journal of Chemistry 50 (2026) 4596–4607; doi:10.1039/D5NJ04884B

data_7064254
_publ_section_title
;
 Fluorescence quenching of V(iii) ions by a 4-benzylaniline-derived Schiff
 base-functionalized organosilane: unveiling antiproliferative potential
 through in vitro analysis and molecular docking
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4596
_journal_page_last               4607
_journal_paper_doi               10.1039/D5NJ04884B
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C23 H19 N O'
_chemical_formula_sum            'C23 H19 N O'
_chemical_formula_weight         325.39
_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_creation_date             2025-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-07 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.307(3)
_cell_angle_beta                 93.530(3)
_cell_angle_gamma                104.433(4)
_cell_formula_units_Z            6
_cell_length_a                   9.7129(4)
_cell_length_b                   13.6339(6)
_cell_length_c                   21.3130(8)
_cell_measurement_reflns_used    8633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2400
_cell_measurement_theta_min      3.2970
_cell_volume                     2698.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.938
_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    -64.00 -39.00   0.50   15.56    --   -9.32 138.00  -1.00   50
  2  \w    -59.00 -34.00   0.50   15.56    --   -9.32 132.00-177.00   50
  3  \w     11.00  36.00   0.50   15.56    --    9.60-132.00 112.00   50
  4  \w     14.00  40.00   0.50   15.56    --    9.60-138.00 -63.00   52
  5  \w    -34.00  11.00   0.50   15.56    --   -9.32 -77.00  60.00   90
  6  \w     -9.00  61.00   0.50   15.56    --   -9.32  19.00 -90.00  140
  7  \w    -55.00 -22.00   0.50   15.56    --   -9.32 125.00 120.00   66
  8  \w    -46.00 -21.00   0.50   15.56    --   -9.32 125.00  90.00   50
  9  \w    -21.00  16.00   0.50   15.56    --   -9.32 -77.00 -60.00   74
 10  \w      6.00  42.00   0.50   15.56    --   -9.32  19.00   0.00   72
 11  \w    -21.00  17.00   0.50   15.56    --    9.60 -38.00  60.00   76
 12  \w    -53.00   5.00   0.50   15.56    --    9.60 -19.00  90.00  116
 13  \w    -54.00 -24.00   0.50   15.56    --    9.60 -38.00  60.00   60
 14  \w    -10.00  28.00   0.50   15.56    --    9.60 -57.00  30.00   76
 15  \w    -49.00 -17.00   0.50   15.56    --    9.60 -57.00  30.00   64
 16  \w    -33.00  -8.00   0.50   15.56    --    9.60 120.00 117.16   50
 17  \w    -29.00  34.00   0.50   15.56    --    9.60 -77.00 -60.00  126
 18  \w    -30.00  -4.00   0.50   15.56    --    9.60 122.00-166.64   52
 19  \w    -43.00   4.00   0.50   15.56    --    9.60 -38.00 150.00   94
 20  \w    -14.00  20.00   0.50   15.56    --    9.60 -99.00-120.00   68
 21  \w     14.00  73.00   0.50   15.56    --    9.60  57.00  30.00  118
 22  \w    -39.00 -14.00   0.50   15.56    --    9.60 -77.00-150.00   50
 23  \w    -13.00  27.00   0.50   15.56    --    9.60  77.00 -60.00   80
 24  \w     -8.00  17.00   0.50   15.56    --    9.60 -99.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248035000
_diffrn_orient_matrix_UB_12      0.0157997000
_diffrn_orient_matrix_UB_13      -0.0286539000
_diffrn_orient_matrix_UB_21      0.0557509000
_diffrn_orient_matrix_UB_22      0.0394163000
_diffrn_orient_matrix_UB_23      0.0177477000
_diffrn_orient_matrix_UB_31      0.0449102000
_diffrn_orient_matrix_UB_32      -0.0338632000
_diffrn_orient_matrix_UB_33      -0.0006840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44060
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.162
_diffrn_reflns_theta_min         3.275
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.201
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         11245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4044
_reflns_number_total             11245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04884b2.cif
_cod_data_source_block           vik-jnsb20_auto
_cod_depositor_comments          'Adding full bibliography for 7064254.cif.'
_cod_database_code               7064254
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N O'
_diffrn_oxdiff_digest_frames
;
01964cb2d6958993a7674e63acf776b77a000258c9c
;
_diffrn_oxdiff_digest_hkl
;
015195904d6761ea54ed78de732ac2c773a521
;
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C26(H26A,H26B), C17(H17A,H17B), C3(H3A,H3B), C63(H63A,H63B),
 C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C10(H10), C16(H16), C55(H55), C58(H58), C51(H51), C54(H54),
 C28(H28), C39(H39), C62(H62), C29(H29), C52(H52), C32(H32), C59(H59), C12(H12),
  C33(H33), C31(H31), C8(H8), C13(H13), C36(H36), C9(H9), C35(H35), C15(H15),
 C6(H6), C19(H19), C38(H38), C61(H61), C5(H5), C65(H65), C41(H41), C21(H21),
 C20(H20), C23(H23), C43(H43), C70(H70), C68(H68), C69(H69), C67(H67), C22(H22),
  C46(H46), C44(H44), C45(H45)
2.c :
 C47(H47), C24(H24), C1(H1)
;
_shelx_res_checksum              48988
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.743