Novel sulfinyl imine ligands for asymmetric catalysis.
Schenkel, Laurie B.; Ellman, Jonathan A.; Organic letters 5 (2003) 545–548; doi:10.1021/ol027468m

data_1507262
_publ_section_title
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 Novel sulfinyl imine ligands for asymmetric catalysis.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              545
_journal_page_last               548
_journal_paper_doi               10.1021/ol027468m
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C26.5 H27 Cl1.5 F6 N O P2 Pd S'
_chemical_formula_weight         743.09
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Tue May 29 08:45:50 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 113.818(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.061(1)
_cell_length_b                   9.5641(5)
_cell_length_c                   20.408(1)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    155.2
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     3046.4(3)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.0'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_measured_fraction_theta_full 1.6675
_diffrn_measured_fraction_theta_max 1.6675
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7824
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     713
_refine_ls_number_reflns         6092
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                6092
_reflns_number_total             7819
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ol027468msi20021213_025703.cif
_cod_data_source_block           Laurie_Schenkels_Pd_beast
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C53 H54 Cl3 F12 N2 O2 P4 Pd2 S2 '
_cod_database_code               1507262