Iridium(III) Catalyzed Diastereo- and Enantioselective C-H Bond Functionalization
Hidehiro Suematsu; Tsutomu Katsuki; Journal of the American Chemical Society 131 (2009) 14218–14219; doi:10.1021/ja9065267

data_4105131
_publ_section_title
;
 Iridium(III) Catalyzed Diastereo- and Enantioselective C-H Bond
 Functionalization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14218
_journal_page_last               14219
_journal_paper_doi               10.1021/ja9065267
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C32 H30 I2 O8'
_chemical_formula_sum            'C32 H30 I2 O8'
_chemical_formula_weight         796.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.422(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.344(6)
_cell_length_b                   10.456(8)
_cell_length_c                   19.492(15)
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.21
_cell_volume                     1497(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14042
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.702
_refine_diff_density_min         -7.995
_refine_diff_density_rms         0.422
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          1.157
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+99.8969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2618
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                6368
_reflns_number_total             6494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9065267_si_001.cif
_cod_data_source_block           lactone_01_output
_cod_database_code               4105131