Rational design of sulfoxide-phosphine ligands for Pd-catalyzed enantioselective allylic alkylation reactions
Hong-Gang Cheng; Bin Feng; Li-Yan Chen; Wei Guo; Xiao-Ye Yu; Liang-Qiu Lu; Jia-Rong Chen; Wen-Jing Xiao; Chem.Commun. 50 (2014) 2873–; doi:10.1039/c3cc49488h

data_7112061
_publ_section_title
;
 Rational design of sulfoxide-phosphine ligands for Pd-catalyzed
 enantioselective allylic alkylation reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              2873
_journal_paper_doi               10.1039/c3cc49488h
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C41 H34 Cl3 N O2 P S'
_chemical_formula_weight         742.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.247(3)
_cell_length_b                   17.258(4)
_cell_length_c                   19.487(5)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.54
_cell_measurement_theta_min      2.36
_cell_volume                     3782.4(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26788
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0784P)^2^+0.3189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                4315
_reflns_number_total             6671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49488h.txt
_cod_data_source_block           e:\130725d\work\mo_130725d_0m
_cod_original_cell_volume        3782.4(16)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7112061