Copper-catalyzed oxidative amidation of α,β-unsaturated ketones via selective C‒H or C‒C bond cleavage
Pouambeka, Tony Wheellyam; Zhang, Ge; Zheng, Guang-Fan; Xu, Guo-Xing; Zhang, Qian; Xiong, Tao; Zhang, Qian; Organic Chemistry Frontiers 4 (2017) 1420–; doi:10.1039/C7QO00146K

data_1553755
_publ_section_title
;
 Copper-catalyzed oxidative amidation of \a,\b-unsaturated ketones via
 selective C--H or C--C bond cleavage
;
_journal_issue                   7
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1420
_journal_paper_doi               10.1039/C7QO00146K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C7.75 H7.75 F7.75 N7.75 O7.75 S7.75'
_chemical_formula_weight         729.18
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-19 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.086(5)
_cell_length_b                   14.196(5)
_cell_length_c                   23.304(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2675(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1457
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.92(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                3493
_reflns_number_total             4725
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7qo00146k2.cif
_cod_data_source_block           55
_cod_database_code               1553755