Palladium-catalyzed direct ortho-sulfonylation of azobenzenes with arylsulfonyl chlorides via C–H activation
Xia, Chengcai; wei, zhenjiang; Shen, Chao; Xu, Jun; yang, yong; Su, Wei Ke; zhang, pengfei; RSC Adv.  (2015) –; doi:10.1039/C5RA06474K

data_7220725
_publ_section_title
;
 Palladium-catalyzed direct ortho-sulfonylation of azobenzenes with
 arylsulfonyl chlorides via C--H activation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06474K
_journal_year                    2015
_chemical_formula_sum            'C18 H13 Br N2 O2 S'
_chemical_formula_weight         401.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.858(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.891(2)
_cell_length_b                   18.770(5)
_cell_length_c                   11.594(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1704.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8517
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.6299
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1433P)^2^+0.6630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                2172
_reflns_number_total             3037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06474k2.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7220725