Metal-free C(sp3)‒H functionalization of sulfonamides via strain-release rearrangement
Hu, Jiefeng; Yang, Xianyu; Shi, Shasha; Cheng, Bo; Luo, Xiaoling; Lan, Yu; Loh, Teck-Peng; Chemical Science 12 (2021) 4034–4040; doi:10.1039/D0SC06603F

data_1560151
_publ_section_title
;
 Metal-free C(sp3)--H functionalization of sulfonamides via strain-release
 rearrangement
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              4034
_journal_page_last               4040
_journal_paper_doi               10.1039/D0SC06603F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C20 H20 N O2 S2'
_chemical_formula_weight         370.49
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
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_cell_length_c                   18.7346(17)
_cell_measurement_reflns_used    5215
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.80
_cell_volume                     1808.5(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.106
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.180
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0473P)^2^+1.5676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1322
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_reflns_number_gt                3112
_reflns_number_total             4132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06603f2.cif
_cod_data_source_block           20191011LI_SZZ_HFE_12Z_0m_a
_cod_depositor_comments          'Adding full bibliography for 1560151.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560151
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              11667
_shelx_hkl_checksum              6955