Rh(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Allylic Substitutions
Xu, Wen-Bin; Ghorai, Samir; Huang, Wenyu; Li, Changkun; ACS Catalysis  (2020) 4491–4496; doi:10.1021/acscatal.0c00712

data_4517522
_publ_section_title
;
 Rh(I)/Bisoxazolinephosphine-Catalyzed Regio- and Enantioselective Allylic
 Substitutions
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              4491
_journal_page_last               4496
_journal_paper_doi               10.1021/acscatal.0c00712
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H45 N2 O2 P Rh, C F3 O3 S'
_chemical_formula_sum            'C39 H45 F3 N2 O5 P Rh S'
_chemical_formula_weight         844.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 105.173(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0207(15)
_cell_length_b                   19.056(3)
_cell_length_c                   10.3059(10)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.57
_cell_volume                     1899.4(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21435
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.324
_diffrn_reflns_theta_min         4.445
_exptl_absorpt_coefficient_mu    5.059
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5297
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.051(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.1877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6523
_reflns_number_total             6686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c00712_si_002.cif
_cod_data_source_block           t_b
_cod_depositor_comments
'Adding full bibliography for 4517522--4517523.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517522
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.463
_shelx_res_checksum              83367
_shelx_hkl_checksum              81750