Palladium-catalyzed direct sulfonylation of C-H bonds with the insertion of sulfur dioxide
Xia, Hongguang; An, Yuanyuan; Zeng, Xincheng; Wu, Jie; Chemical Communications  (2017) –; doi:10.1039/C7CC07279A

data_7120841
_publ_section_title
;
 Palladium-catalyzed direct sulfonylation of C-H bonds with the insertion
 of sulfur dioxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC07279A
_journal_year                    2017
_chemical_formula_sum            'C28 H18 Br2 N4 O3 S'
_chemical_formula_weight         650.34
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1nlrtt
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-11 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   18.821(6)
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_cell_measurement_temperature    223(2)
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_cell_measurement_theta_min      2.32
_cell_volume                     2553.5(13)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
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_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_point_group_measured_fraction_full 0.985
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_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4931
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_70227a
_cod_original_cell_volume        2553.6(13)
_cod_database_code               7120841
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_shelx_estimated_absorpt_t_min   0.290
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_shelx_res_checksum              45557