Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer.
Kolade, Sherif O.; Aina, Oluwafemi S.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.; Acta crystallographica. Section C, Structural chemistry 80 (2024) 129–142; doi:10.1107/S205322962400233X

data_2023076
_publ_section_title
;
 Synthesis, crystal structure and in-silico evaluation of arylsulfonamide
 Schiff bases for potential activity against colon cancer.
;
_journal_coeditor_code           EF3052
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              129
_journal_page_last               142
_journal_paper_doi               10.1107/S205322962400233X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C18 H19 Br N2 O3 S'
_chemical_formula_moiety         'C18 H19 Br N2 O3 S'
_chemical_formula_sum            'C18 H19 Br N2 O3 S'
_chemical_formula_weight         423.32
_chemical_melting_point          427.45
_chemical_name_systematic
;
4-Bromo-2-{<i>N</i>-[2-(piperidine-1-sulfonyl)phenyl]carboximidoyl}phenol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4070(9)
_cell_length_b                   17.4250(14)
_cell_length_c                   17.5276(12)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.32
_cell_volume                     3789.3(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>) and ShelXle (H\"ubschle <i>et
al.</i>,  2011)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27860
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.2407
_exptl_absorpt_correction_T_min  0.1328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.837
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0610P)^2^+7.1303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                2255
_reflns_number_total             3356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3052.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023076.cif.'
_cod_database_code               2023076
_shelx_estimated_absorpt_t_min   0.249
_shelx_estimated_absorpt_t_max   0.764
_shelx_hkl_checksum              5200
_shelx_res_checksum              12434