Concepts for Stereoselective Acrylate Insertion
Boris Neuwald; Lucia Caporaso; Luigi Cavallo; Stefan Mecking; Journal of the American Chemical Society 135 (2013) 1026–1036; doi:10.1021/ja3101787

data_4119207
_publ_contact_author_address
;Chair of Chemical Materials Science; 
Department of Chemistry 
University of Konstanz; 
78464 Konstanz 
Germany
;
_publ_contact_author_email       Stefan.Mecking@uni-konstanz.de
_publ_contact_author_fax         '+49 7531 88-5152'
_publ_contact_author_name        'Prof. Dr. Stefan Mecking'
_publ_contact_author_phone       '+49 7531 88-5151'
_publ_section_title
;
 Concepts for Stereoselective Acrylate Insertion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1026
_journal_page_last               1036
_journal_paper_doi               10.1021/ja3101787
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C34 H34 N O7 P Pd S'
_chemical_formula_weight         738.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.530(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7288(6)
_cell_length_b                   37.6675(15)
_cell_length_c                   9.6351(5)
_cell_measurement_reflns_used    28091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.16
_cell_volume                     3159.1(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            41389
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.437
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.094
_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     411
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.3066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                4490
_reflns_number_total             5969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3101787_si_002.cif
_cod_data_source_block           d:\bn_2nd_meo2_py
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4119207