Structure and surface analyses of a newly synthesized acyl thiourea derivative along with its in silico and in vitro investigations for RNR, DNA binding, urease inhibition and radical scavenging activities
Khalid, Aqsa; Arshad, Nasima; Channar, Pervaiz Ali; Saeed, Aamer; Mir, Muhammad Ismail; Abbas, Qamar; Ejaz, Syeda Abida; Hökelek, Tuncer; Saeed, Amna; Tehzeeb, Arfa; RSC Advances 12 (2022) 17194–17207; doi:10.1039/D2RA03160D

data_7245057
_publ_section_title
;
 Structure and surface analyses of a newly synthesized acyl thiourea
 derivative along with its in silico and in vitro investigations for RNR,
 DNA binding, urease inhibition and radical scavenging activities
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              17194
_journal_page_last               17207
_journal_paper_doi               10.1039/D2RA03160D
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C16 H12 Cl2 N2 O2 S'
_chemical_formula_sum            'C16 H12 Cl2 N2 O2 S'
_chemical_formula_weight         367.24
_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_creation_date             2019-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-05 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.168(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6684(8)
_cell_length_b                   9.1256(4)
_cell_length_c                   14.0839(8)
_cell_measurement_reflns_used    2861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4640
_cell_measurement_theta_min      3.8380
_cell_volume                     1638.18(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_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    -60.00 -34.00   1.00    1.00    --  -33.50  77.00 120.00   26
  2  \w      2.00  34.00   1.00    1.00    --  -33.50  77.00 120.00   32
  3  \w     65.00 101.00   1.00    1.00    --   35.36 178.00 -60.00   36
  4  \w    109.00 147.00   1.00    1.21    --  108.00 111.00 -30.00   38
  5  \w     93.00 175.00   1.00    1.21    --  108.00  61.00  30.00   82
  6  \w    102.00 153.00   1.00    1.21    --  108.00   0.00 150.00   51
  7  \w     81.00 173.00   1.00    1.21    --  108.00  77.00 150.00   92
  8  \w     77.00 108.00   1.00    1.21    --  108.00 -94.00  60.00   31
  9  \w     73.00  99.00   1.00    1.21    --  108.00-111.00 -60.00   26
 10  \w     56.00 101.00   1.00    1.21    --  108.00 -61.00-120.00   45
 11  \w     40.00  88.00   1.00    1.21    --  108.00 -94.00-120.00   48
 12  \w     39.00  64.00   1.00    1.21    --  108.00-111.00 -60.00   25
 13  \w     42.00 133.00   1.00    1.21    --  108.00 -77.00  30.00   91
 14  \w     74.00 100.00   1.00    1.00    --   35.36-178.00-150.00   26
 15  \w    -97.00 -47.00   1.00    1.00    --  -33.50-178.00   0.00   50
 16  \w   -101.00  -9.00   1.00    1.00    --  -33.50 -77.00   0.00   92
 17  \w   -104.00 -39.00   1.00    1.00    --  -33.50-178.00-180.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1068066000
_diffrn_orient_matrix_UB_12      0.0017055000
_diffrn_orient_matrix_UB_13      -0.0139331000
_diffrn_orient_matrix_UB_21      -0.0129609000
_diffrn_orient_matrix_UB_22      -0.1634538000
_diffrn_orient_matrix_UB_23      -0.0290206000
_diffrn_orient_matrix_UB_31      -0.0551510000
_diffrn_orient_matrix_UB_32      0.0417738000
_diffrn_orient_matrix_UB_33      -0.1127869000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.563
_diffrn_reflns_theta_min         3.863
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0750P)^2^+0.0672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2743
_reflns_number_total             3112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra03160d4.cif
_cod_data_source_block           as-ak-tu-2-4-cl
_cod_database_code               7245057
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C16 H12 N2 S1 O2 Cl2'
_chemical_oxdiff_usercomment     'Aamer Saeed's AS-AK-TU-2-4-Cl'
_shelx_estimated_absorpt_t_max   0.594
_shelx_estimated_absorpt_t_min   0.389
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_res_checksum              56875
_shelx_fab_checksum              99324
_olex2_exptl_crystal_mounting_method 'polymer loop'
_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 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.613