Remote, Diastereoselective Cobalt-Catalyzed Alkene Isomerization–Hydroboration: Access to Stereodefined 1,3-Difunctionalized Indanes
Léonard, Nadia G.; Palmer, W. Neil; Friedfeld, Max R.; Bezdek, Máté J.; Chirik, Paul J.; ACS Catalysis 9 (2019) 9034–; doi:10.1021/acscatal.9b03444

data_4514620
_publ_section_title
;
 Remote, Diastereoselective Cobalt-Catalyzed Alkene
 Isomerization--Hydroboration: Access to Stereodefined
 1,3-Difunctionalized Indanes
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              9034
_journal_paper_doi               10.1021/acscatal.9b03444
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C21 H25 B O2'
_chemical_formula_weight         320.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                87.464(2)
_cell_angle_beta                 88.582(2)
_cell_angle_gamma                80.599(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2291(6)
_cell_length_b                   13.3412(7)
_cell_length_c                   13.5270(7)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.62
_cell_measurement_theta_min      3.27
_cell_volume                     1819.14(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'I\mS microfocus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6396
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.618
_diffrn_reflns_theta_max         67.618
_diffrn_reflns_theta_min         3.271
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.752818
_exptl_absorpt_correction_T_min  0.684724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6254
_reflns_number_total             6396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b03444_si_001.cif
_cod_data_source_block           NL23
_cod_original_cell_volume        1819.15(17)
_cod_database_code               4514620
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              3166
_shelx_hkl_checksum              44019