Crystal structure and Hirshfeld surface analysis of 4-cyano-N-[(4-cyanophenyl)sulfonyl]-N-[2-(5-methylfuran-2-yl)phenyl]benzenesulfonamide
Mammadova, Gunay Z.; Yakovleva, Elizaveta D.; Burkin, Gleb M.; Khrustalev, Victor N.; Akkurt, Mehmet; Çelikesir, Sevim Türktekin; Bhattarai, Ajaya; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023006254

data_2022825
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-cyano-N-[(4-cyanophenyl)sulfonyl]-N-[2-(5-methylfuran-2-yl)phenyl]benzenesulfonamide
;
_journal_coeditor_code           TX2071
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023006254
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C25 H17 N3 O5 S2'
_chemical_formula_moiety         'C25 H17 N3 O5 S2'
_chemical_formula_sum            'C25 H17 N3 O5 S2'
_chemical_formula_weight         503.53
_chemical_name_systematic
4-Cyano-<i>N</i>-[(4-cyanophenyl)sulfonyl]-<i>N</i>-[2-(5-methylfuran-2-yl)phenyl]benzenesulfonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                88.838(4)
_cell_angle_beta                 81.6440(10)
_cell_angle_gamma                81.4140(10)
_cell_formula_units_Z            2
_cell_length_a                   7.45420(10)
_cell_length_b                   9.5111(2)
_cell_length_c                   16.4378(3)
_cell_measurement_reflns_used    21520
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.579
_cell_measurement_theta_min      2.682
_cell_volume                     1140.11(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXL2016/6</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.927
_diffrn_reflns_theta_min         2.717
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0547P)^2^+0.4479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4675
_reflns_number_total             4841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2071sup1.cif
_cod_data_source_block           I
_cod_database_code               2022825
_shelx_estimated_absorpt_t_min   0.531
_shelx_estimated_absorpt_t_max   0.706
_shelx_hkl_checksum              21906
_shelx_res_checksum              99763
_cod_database_fobs_code 2022825