Palladium-catalyzed Ugi-type reaction of 2-iodoanilines with isocyanides and carboxylic acids affording <i>N</i>-acyl anthranilamides.
Yao, Tuanli; Wang, Bo; Ren, Beige; Qin, Xiangyang; Li, Tao; Chemical communications (Cambridge, England) 57 (2021) 4247–4250; doi:10.1039/d1cc01226f

data_7128056
_publ_section_title
;
 Palladium-catalyzed Ugi-type reaction of 2-iodoanilines with isocyanides
 and carboxylic acids affording <i>N</i>-acyl anthranilamides.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4247
_journal_page_last               4250
_journal_paper_doi               10.1039/d1cc01226f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C20 H22 N2 O2'
_chemical_formula_weight         322.39
_chemical_name_systematic        N-(2,6-dimethylphenyl)-2-pivalamidobenzamide
_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
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_audit_update_record
;
2020-10-24 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     1811.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.994
_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
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_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         2.476
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0091(19)
_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'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1734
_reflns_number_total             4138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01226f2.cif
_cod_data_source_block           SUST_1495_0ma
_cod_depositor_comments          'Adding full bibliography for 7128056.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128056
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              13518
_shelx_hkl_checksum              36259