Photoredox-Catalyzed Stereoselective Alkylation of Enamides with N-Hydroxyphthalimide Esters via Decarboxylative Cross-Coupling Reactions
Guo, Jing-Yu; Zhang, Ze-Yu; Guan, Ting; Mao, Lei-Wen; Ban, Qian; ZHAO, KAI; Loh, Teck-Peng; Chemical Science  (2019) –; doi:10.1039/C9SC03070K

data_1552148
_publ_section_title
;
 Photoredox-Catalyzed Stereoselective Alkylation of Enamides with
 N-Hydroxyphthalimide Esters via Decarboxylative Cross-Coupling Reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03070K
_journal_year                    2019
_chemical_formula_moiety         'C29 H31 Cl N2 O3 S'
_chemical_formula_sum            'C29 H31 Cl N2 O3 S'
_chemical_formula_weight         523.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-22 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.639(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6862(13)
_cell_length_b                   27.986(3)
_cell_length_c                   10.6712(13)
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.6405
_cell_volume                     2800.9(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            56298
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         4.264
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_exptl_absorpt_coefficient_mu    0.243
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.4597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5334
_reflns_number_total             6181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03070k2.cif
_cod_data_source_block           mo_gjy01ts_0ma_a
_cod_database_code               1552148
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1319