The crystal structures determination and Hirshfeld surface analysis of N-(4-bromo-3-methoxyphenyl)- and N-{[3-bromo-1-(phenylsulfonyl)-1H-indol-2-yl]methyl}- derivatives of N-{[3-bromo-1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide
Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; MohanaKrishnan, Arasambattu K.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1110–1117; doi:10.1107/S2056989024009587

data_2023329
_publ_section_title
;
 The crystal structures determination and Hirshfeld surface analysis of
 N-(4-bromo-3-methoxyphenyl)- and
 N-{[3-bromo-1-(phenylsulfonyl)-1H-indol-2-yl]methyl}- derivatives of
 N-{[3-bromo-1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide
;
_journal_coeditor_code           NU2007
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1110
_journal_page_last               1117
_journal_paper_doi               10.1107/S2056989024009587
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C36 H27 Br2 N3 O6 S3'
_chemical_formula_moiety         'C36 H27 Br2 N3 O6 S3'
_chemical_formula_sum            'C36 H27 Br2 N3 O6 S3'
_chemical_formula_weight         853.60
_chemical_name_systematic
<i>N</i>,<i>N</i>-Bis{[3-bromo-1-(phenylsulfonyl)-1<i>H</i>-indol-2-yl]methyl}benzenesulfonamide
_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
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 104.550(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2664(4)
_cell_length_b                   34.7886(18)
_cell_length_c                   12.5972(6)
_cell_measurement_reflns_used    73921
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      1.405
_cell_volume                     3506.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), pubCIF (Westrip, 2010) and PLATON (Spek,
2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            73921
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.453
_diffrn_reflns_theta_min         2.671
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       Block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0397P)^2^+5.0983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                5196
_reflns_number_total             6434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nu2007.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023329
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              85103
_shelx_res_checksum              2149