Pd(0)-Catalyzed Bidentate Auxiliary Directed Enantioselective Benzylic C‒H Arylation of 3-Arylpropanamides Using the BINOL Phosphoramidite Ligand
Tong, Hua-Rong; Zheng, Sujuan; Li, Xinghua; Deng, Zhiqiang; Wang, Hao; He, Gang; Peng, Qian; Chen, Gong; ACS Catalysis 8 (2018) 11502–; doi:10.1021/acscatal.8b03654

data_4515794
_publ_section_title
;
 Pd(0)-Catalyzed Bidentate Auxiliary Directed Enantioselective Benzylic
 C--H Arylation of 3-Arylpropanamides Using the BINOL Phosphoramidite
 Ligand
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              11502
_journal_paper_doi               10.1021/acscatal.8b03654
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C24 H18 Br N2 O'
_chemical_formula_weight         430.31
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.24(3)
_cell_angle_beta                 99.41(3)
_cell_angle_gamma                96.49(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6607(11)
_cell_length_b                   8.2437(16)
_cell_length_c                   10.596(2)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9905
_cell_measurement_theta_min      1.9649
_cell_volume                     480.59(17)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.7820
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             219
_exptl_crystal_size_max          0.20
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_refine_diff_density_min         -0.529
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                2689
_reflns_number_total             4101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs8b03654_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        480.58(16)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4515794