On the in silico and in vitro anticancer activity of sulfonamide chalcones: potential JNKK3 inhibitors
Custodio, Jean M. F.; Moura, Andrea F.; de Moraes, Manoel O.; Perez, Caridad N.; Napolitano, Hamilton B.; New Journal of Chemistry 44 (2020) 3294–3309; doi:10.1039/C9NJ05612B

data_7059228
_publ_section_title
;
 On the in silico and in vitro anticancer activity of sulfonamide
 chalcones: potential JNKK3 inhibitors
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3294
_journal_page_last               3309
_journal_paper_doi               10.1039/C9NJ05612B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C23 H21 N O4 S'
_chemical_formula_sum            'C23 H21 N O4 S'
_chemical_formula_weight         407.47
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-08-24 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.963(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8384(5)
_cell_length_b                   26.6514(16)
_cell_length_c                   8.7741(4)
_cell_measurement_reflns_used    17671
_cell_measurement_temperature    293.7(7)
_cell_measurement_theta_max      27.0210
_cell_measurement_theta_min      3.8790
_cell_volume                     2066.50(19)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.7(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_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     34.00  98.00   1.00    8.44    --   11.26-178.00  60.00   64
  2  \w     34.00  98.00   1.00    8.44    --   11.26-178.00 120.00   64
  3  \w     34.00  98.00   1.00    8.44    --   11.26-178.00  90.00   64
  4  \w    -40.00  62.00   1.00    8.44    --  -11.49  57.00-120.00  102
  5  \w    -84.00  17.00   1.00    8.44    --  -11.49 -57.00  90.00  101
  6  \w    -20.00  29.00   1.00    8.44    --  -11.49 -99.00-150.00   49
  7  \w    -65.00  44.00   1.00    8.44    --   11.26 -77.00 150.00  109
  8  \w    -17.00  84.00   1.00    8.44    --   11.26  57.00 -90.00  101
  9  \w    -20.00  29.00   1.00    8.44    --  -11.49 -99.00 -30.00   49
 10  \w    -87.00 -40.00   1.00    8.44    --  -11.49 155.00-133.00   47
 11  \w    -86.00  13.00   1.00    8.44    --  -11.49 -38.00 -60.00   99
 12  \w    -20.00  52.00   1.00    8.44    --   11.26 -99.00  60.00   72
 13  \w    -20.00  52.00   1.00    8.44    --   11.26 -99.00-150.00   72
 14  \w    -20.00  52.00   1.00    8.44    --   11.26 -99.00  30.00   72
 15  \w     18.00  88.00   1.00    8.44    --   11.26-155.00-171.00   70
 16  \w    -20.00  29.00   1.00    8.44    --  -11.49 -99.00 120.00   49
 17  \w    -65.00  44.00   1.00    8.44    --   11.26 -77.00-120.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0391594000
_diffrn_orient_matrix_UB_12      -0.0231450000
_diffrn_orient_matrix_UB_13      0.0052101000
_diffrn_orient_matrix_UB_21      0.0700476000
_diffrn_orient_matrix_UB_22      -0.0128871000
_diffrn_orient_matrix_UB_23      0.0062761000
_diffrn_orient_matrix_UB_31      -0.0014820000
_diffrn_orient_matrix_UB_32      0.0025001000
_diffrn_orient_matrix_UB_33      0.0804771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            71464
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68613
_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_density_diffrn    1.310
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0410P)^2^+0.9010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4391
_reflns_number_total             5570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05612b2.cif
_cod_data_source_block           g241_ueg2
_cod_depositor_comments
;Adding full bibliography for 7059220--7059228.cif.

 Adding full bibliography for 7059220--7059228.cif.
;
_cod_original_cell_volume        2066.5(2)
_cod_database_code               7059228
_shelx_shelxl_version_number     2017/1
_reflns_odcompleteness_completeness 99.75
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C2(H2), C5(H5), C14(H14), C3(H3), C11(H11),
 C15(H15), C4(H4), C21(H21), C18(H18), C17(H17), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_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 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.745