Catalytic Enantioselective Conia-Ene Reaction
Britton K. Corkey; F. Dean Toste; Journal of the American Chemical Society 127 (2005) 17168–17169; doi:10.1021/ja055059q

data_4112081
_publ_section_title
;
 Catalytic Enantioselective Conia-Ene Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17168
_journal_page_last               17169
_journal_paper_doi               10.1021/ja055059q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C78 H102 Cl6 F6 O14 P2 Pd S2'
_chemical_formula_weight         1822.83
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      78
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_audit_creation_date             'Fri Feb 18 09:55:57 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1334(4)
_cell_length_b                   14.1334(4)
_cell_length_c                   43.546(3)
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    162.2
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      2.5
_cell_volume                     8698.4(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 1.7401
_diffrn_measured_fraction_theta_max 1.7401
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            44026
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       cube
_exptl_crystal_F_000             3784.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     982
_refine_ls_number_reflns         6216
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0028
_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_all         0.0360
_refine_ls_wR_factor_ref         0.0305
_reflns_number_gt                6216
_reflns_number_total             13112
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja055059qsi20050726_081612.cif
_cod_data_source_block           dtbm6
_cod_original_cell_volume        8698.4(6)
_cod_original_sg_symbol_H-M      'P 43 '
_cod_original_formula_sum        'C78 H102 Cl6 F6 O14 P2 Pd S2 '
_cod_database_code               4112081