Electrosynthesis of bridged or fused sulfonamides through complex radical cascade reactions: divergence in medium-sized ring formation.
Zhang, Yan; Cai, Zhenzhi; Zhao, Chunhang; Zheng, Hanliang; Ackermann, Lutz; Chemical science 14 (2023) 3541–3547; doi:10.1039/d2sc07045f

data_1568500
_publ_section_title
;
 Electrosynthesis of bridged or fused sulfonamides through complex radical
 cascade reactions: divergence in medium-sized ring formation.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              3541
_journal_page_last               3547
_journal_paper_doi               10.1039/d2sc07045f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C25 H22 N O4 S2'
_chemical_formula_weight         464.55
_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-2014/7
_audit_update_record
;
2022-07-29 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.883(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0803(8)
_cell_length_b                   17.2484(18)
_cell_length_c                   16.5592(14)
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7754
_cell_measurement_theta_min      2.5209
_cell_volume                     2307.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'BURKER D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14540
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.362
_exptl_absorpt_coefficient_mu    0.263
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3538
_reflns_number_total             5085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc07045f2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1568500--1568501.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568500
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              94619
_shelx_hkl_checksum              96959