‘Click’ generated indole appended thiosemicarbazone–triazole cojoined organosilane: a sensor for the recognition of Hg2+ ions, in silico docking and in vitro cytotoxic evaluation
Singh, Gurjaspreet; Sushma,; Kaur, Harshbir; Dalal, Anurag; Sahoo, Subash Chandra; Singh, Jandeep; George, Nancy; Esteban, Maria Angeles; Espinosa-Ruíz, Cristóbal; New Journal of Chemistry 49 (2025) 16056–16069; doi:10.1039/D5NJ02083B

data_7063961
_publ_section_title
;
 &#x2018;Click&#x2019; generated indole appended
 thiosemicarbazone--triazole cojoined organosilane: a sensor for the
 recognition of Hg2+ ions, in silico docking and in vitro cytotoxic
 evaluation
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16056
_journal_page_last               16069
_journal_paper_doi               10.1039/D5NJ02083B
_journal_volume                  49
_journal_year                    2025
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C13 H12 N4 S'
_chemical_formula_sum            'C13 H12 N4 S'
_chemical_formula_weight         256.33
_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_primary     dual
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2022-03-14 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.546(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9567(6)
_cell_length_b                   8.5775(5)
_cell_length_c                   10.1447(4)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9930
_cell_measurement_theta_min      3.3170
_cell_volume                     1295.38(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.8732
_diffrn_measured_fraction_theta_max 0.91
_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   25.00    --   -9.95 -24.00 -62.00   50
  2  \w     17.00  57.00   0.50   25.00    --   -9.95  24.00 101.00   80
  3  \w     23.00  49.00   0.50   25.00    --   10.22  24.00 101.00   52
  4  \w    -33.00  18.00   0.50   25.00    --   10.22 -24.00 -62.00  102
  5  \w    -23.00  46.00   0.50   25.00    --   -9.95  38.00  60.00  138
  6  \w    -36.00  -3.00   0.50   25.00    --   -9.95 125.00 -60.00   66
  7  \w    -58.00 -32.00   0.50   25.00    --   -9.95 125.00 150.00   52
  8  \w     -3.00  74.00   0.50   25.00    --   10.22  38.00 -30.00  154
  9  \w    -19.00   6.00   0.50   25.00    --   10.22 -99.00-120.00   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      -0.0390216000
_diffrn_orient_matrix_UB_12      0.0247751000
_diffrn_orient_matrix_UB_13      -0.0397603000
_diffrn_orient_matrix_UB_21      0.0258095000
_diffrn_orient_matrix_UB_22      0.0102044000
_diffrn_orient_matrix_UB_23      -0.0545012000
_diffrn_orient_matrix_UB_31      -0.0090182000
_diffrn_orient_matrix_UB_32      -0.0781980000
_diffrn_orient_matrix_UB_33      -0.0196704000
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8629
_diffrn_reflns_theta_full        27.3078
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3143
_exptl_crystal_description       rod
_exptl_crystal_F_000             536.6511
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.5095
_refine_diff_density_min         -0.4202
_refine_diff_density_rms         0.0650
_refine_ls_d_res_high            0.7746
_refine_ls_d_res_low             6.1283
_refine_ls_goodness_of_fit_ref   1.0279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0279
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1824
_reflns_number_total             2543
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5nj02083b2.cif
_cod_data_source_block           GJP-32
_cod_depositor_comments          'Adding full bibliography for 7063961.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063961
_chemical_oxdiff_formula         'C13 H12 N4 S'
_diffrn_oxdiff_ac3_digest_frames
;
010799e6422d429a146923e651eb51723b0074452ef
;
_diffrn_oxdiff_ac3_digest_hkl
;
01c99593036b82fe3d6922c7514ad2e88c0fa6
;
_reflns_odcompleteness_completeness 92.65
_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, All N(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C12(H12), C8(H8), C5(H5), C2(H2), C4(H4), C3(H3a)
2.c X=CH2 refined with riding coordinates:
 N4(H4a,H4b)
2.d :
 C11(H11)
;
_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 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.645