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_7059227
_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         'C21 H16 Br N O3 S'
_chemical_formula_sum            'C21 H16 Br N O3 S'
_chemical_formula_weight         442.34
_chemical_name_common            'bromine chalcone'
_chemical_name_systematic
(E)-3-(2-bromophenyl)-1-(2phenylsulfonylamine)-phenyl)prop-2-en-1-one
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc20353f
_audit_creation_date             2018-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-18 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.055(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8047(12)
_cell_length_b                   7.5462(7)
_cell_length_c                   18.9025(15)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.22
_cell_volume                     1910.2(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52509
_diffrn_reflns_theta_full        26.4344
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.5876.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5380
_exptl_crystal_description       prism
_exptl_crystal_F_000             895.7594
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.831
_exptl_crystal_size_mid          0.563
_exptl_crystal_size_min          0.462
_refine_diff_density_max         0.6005
_refine_diff_density_min         -0.5137
_refine_diff_density_rms         0.0617
_refine_ls_d_res_high            0.7983
_refine_ls_d_res_low             12.3349
_refine_ls_goodness_of_fit_ref   1.0514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0514
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0320P)^2^+1.1990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -17
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -11
_reflns_number_gt                3318
_reflns_number_total             3940
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj05612b2.cif
_cod_data_source_block           mo_G23_3_0ma
_cod_depositor_comments
;Adding full bibliography for 7059220--7059228.cif.

 Adding full bibliography for 7059220--7059228.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7059227
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C6AA(H6AA), C7AA(H7AA), C8AA(H8AA), N1AA(H1AA), C0BA(H0BA),
 C1BA(H1BA), C2BA(H2BA), C3BA(H3BA), C4BA(H4BA), C8BA(H8BA), C9BA(H9BA),
 C0CA(H0CA), C2(H2), C1(H1), C5BA(H5BA)
;
_olex2_submission_special_instructions 'No special instructions were received'