Intermolecular Coupling of Isomerizable Alkenes to Heterocycles via Rhodium-Catalyzed C-H Bond Activation
Kian L. Tan; Robert G. Bergman; Jonathan A. Ellman; Journal of the American Chemical Society 124 (2002) 13964–13965; doi:10.1021/ja0281129

data_4115337
_publ_section_title
;
 Intermolecular Coupling of Isomerizable Alkenes to Heterocycles via
 Rhodium-Catalyzed C-H Bond Activation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13964
_journal_page_last               13965
_journal_paper_doi               10.1021/ja0281129
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C17 H28 N4 '
_chemical_formula_sum            'C17 H28 N4'
_chemical_formula_weight         288.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Aug 12 10:08:37 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                74.897(3)
_cell_angle_beta                 77.983(2)
_cell_angle_gamma                79.092(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0001(2)
_cell_length_b                   12.2626(5)
_cell_length_c                   12.4228(2)
_cell_measurement_reflns_used    1284
_cell_measurement_temperature    143.2
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      1.8
_cell_volume                     854.26(5)
_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
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 1.0034
_diffrn_measured_fraction_theta_max 1.0034
_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  0.049
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1782
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       blade
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1120
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.0011
_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         0.0702
_reflns_number_gt                1120
_reflns_number_total             1782
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0281129-2_s2.cif
_cod_data_source_block           kt147_for_Kian_Tan
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C17 H28 N4 '
_cod_database_code               4115337