Crystal-structure determination and Hirshfeld surface analysis of two new thiophene derivatives: (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}benzenesulfonamide and (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}-N-(but-2-yn-1-yl)benzenesulfonamide
Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; MohanaKrishnan, Arasambattu K.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023006096

data_2022824
_publ_section_title
;
 Crystal-structure determination and Hirshfeld surface analysis of two new
 thiophene derivatives:
 (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}benzenesulfonamide
 and
 (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}-N-(but-2-yn-1-yl)benzenesulfonamide
;
_journal_coeditor_code           ZN2029
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023006096
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C26 H20 F N O2 S2'
_chemical_formula_moiety         'C26 H20 F N O2 S2'
_chemical_formula_sum            'C26 H20 F N O2 S2'
_chemical_formula_weight         461.55
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-{2-[2-(Benzo[<i>b</i>]thiophen-2-yl)ethenyl]-5-fluorophenyl}-<i>N</i>-(but-2-yn-1-yl)benzenesulfonamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 115.179(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3517(3)
_cell_length_b                   31.7075(11)
_cell_length_c                   8.6063(3)
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      65.44
_cell_measurement_theta_min      2.79
_cell_volume                     2309.45(14)
_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), publCIF (Westrip, 2010) and PLATON
(Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2018/3</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39443
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.811
_diffrn_reflns_theta_min         5.226
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       Solid
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.375
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1325P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                2098
_reflns_number_total             4270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2029sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022824
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              98174
_shelx_res_checksum              59705
_cod_database_fobs_code 2022824