Ni-catalyzed regioselective and site-divergent reductive arylalkylations of allylic amines.
Meng, Huan; Jia, Jun-Song; Yang, Peng-Fei; Li, Yu-Long; Yu, Qiong; Shu, Wei; Chemical science 16 (2025) 4442–4449; doi:10.1039/d4sc07728h

data_1573756
_publ_section_title
;
 Ni-catalyzed regioselective and site-divergent reductive arylalkylations
 of allylic amines.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4442
_journal_page_last               4449
_journal_paper_doi               10.1039/d4sc07728h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C27 H28 N2 O'
_chemical_formula_weight         396.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-08 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.319(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8063(6)
_cell_length_b                   17.9373(8)
_cell_length_c                   9.9554(5)
_cell_measurement_temperature    227(2)
_cell_volume                     2264.04(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      227(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12925
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.028
_diffrn_reflns_theta_min         4.270
_exptl_absorpt_coefficient_mu    0.547
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0819P)^2^+0.3320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                3659
_reflns_number_total             4152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07728h2.cif
_cod_data_source_block           mh2023112002_0m
_cod_depositor_comments
'Adding full bibliography for 1573755--1573756.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1573756
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              54203