Crystal structure and Hirshfeld surface analysis of <i>N</i>-[2-(5-methyl-furan-2-yl)phen-yl]-3-nitro-<i>N</i>-[(3-nitro-phen-yl)sulfon-yl]benzene-sulfonamide.
Mammadova, Gunay Z.; Annadurdyyeva, Selbi; Burkin, Gleb M.; Khrustalev, Victor N.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 499–503; doi:10.1107/S2056989023003523

data_2022755
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>N</i>-[2-(5-methyl-furan-2-yl)phen-yl]-3-nitro-<i>N</i>-[(3-nitro-phen-yl)sulfon-yl]benzene-sulfonamide.
;
_journal_coeditor_code           TX2067
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              499
_journal_page_last               503
_journal_paper_doi               10.1107/S2056989023003523
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C23 H17 N3 O9 S2'
_chemical_formula_moiety         'C23 H17 N3 O9 S2'
_chemical_formula_sum            'C23 H17 N3 O9 S2'
_chemical_formula_weight         543.52
_chemical_name_systematic
<i>N</i>-[2-(5-Methylfuran-2-yl)phenyl]-3-nitro-<i>N</i>-[(3-nitrophenyl)sulfonyl]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
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.8104(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.10683(6)
_cell_length_b                   19.20010(15)
_cell_length_c                   14.49754(10)
_cell_measurement_reflns_used    20996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.68
_cell_measurement_theta_min      3.79
_cell_volume                     2256.34(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXL2016 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku 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  0.0551
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30531
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.837
_diffrn_reflns_theta_min         3.821
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       'prismatic needle'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0588P)^2^+0.9267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                4547
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2067sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022755.cif.'
_cod_original_cell_volume        2256.35(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022755
_cod_database_fobs_code          2022755
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.755
_shelx_hkl_checksum              37946
_shelx_res_checksum              61870
_shelxl_version_number           .2013