Ir(iii)/Ag(i)-catalyzed directly C–H amidation of arenes with OH-free hydroxyamides as amidating agents
Zuo, Youpeng; Liu, Meijun; Du, Jun; Zhang, Tianren; Wang, Xiaoqing; Wang, Cong; RSC Advances 14 (2024) 5975–5980; doi:10.1039/D4RA00517A

data_7248179
_publ_section_title
;
 Ir(iii)/Ag(i)-catalyzed directly C--H amidation of arenes with OH-free
 hydroxyamides as amidating agents
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              5975
_journal_page_last               5980
_journal_paper_doi               10.1039/D4RA00517A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C20 H15 N3 O'
_chemical_formula_weight         313.35
_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-2018/1
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.728(2)
_cell_angle_gamma                90
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_cell_length_b                   20.6903(11)
_cell_length_c                   9.9276(6)
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_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.95
_cell_volume                     1545.42(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
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_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_number            61845
_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.625
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.037
_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_reflns         3540
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0565
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_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^)+(0.0458P)^2^+0.6533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3175
_reflns_number_total             3540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00517a2.cif
_cod_data_source_block           Mp
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248179
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              85016
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