Structural insights into a novel anticancer sulfonamide chalcone
Custodio, Jean M. F.; Michelini, Lidiane J.; de Castro, Mirian Rita C.; Vaz, Wesley F.; Neves, Bruno J.; Cravo, Pedro V. L.; Barreto, Francisco S.; Filho, Manoel O. M.; Perez, Caridad N.; Napolitano, Hamilton B.; New Journal of Chemistry 42 (2018) 3426–; doi:10.1039/C7NJ03523C

data_7056910
_publ_section_title
;
 Structural insights into a novel anticancer sulfonamide chalcone
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3426
_journal_paper_doi               10.1039/C7NJ03523C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C21 H14 Cl2 N2 O5 S'
_chemical_formula_weight         477.30
_chemical_name_common            'sulfonamide chalcone'
_chemical_name_systematic
chalcone2,5-dichloro-N-{3-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl}benzenesulfonamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-15 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.116(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2982(18)
_cell_length_b                   8.5917(8)
_cell_length_c                   26.0739(14)
_cell_measurement_reflns_used    11945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.528
_cell_measurement_theta_min      1.686
_cell_volume                     4627.7(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.528
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0716P)^2^+6.4787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3115
_reflns_number_total             4793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03523c3.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7056910.cif.'
_cod_database_code               7056910
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              86344
_shelx_fab_checksum              26876