Palladium-catalyzed aryl C-h olefination with unactivated, aliphatic alkenes.
Deb, Arghya; Bag, Sukdev; Kancherla, Rajesh; Maiti, Debabrata; Journal of the American Chemical Society 136 (2014) 13602–13605; doi:10.1021/ja5082734

data_4122637
_publ_section_title
;
 Palladium-catalyzed aryl C-h olefination with unactivated, aliphatic
 alkenes.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13602
_journal_page_last               13605
_journal_paper_doi               10.1021/ja5082734
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C27 H30 N2 O'
_chemical_formula_weight         398.53
_space_group_IT_number           14
_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                 90.329(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.728(7)
_cell_length_b                   11.899(5)
_cell_length_c                   9.571(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2132.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1937
_diffrn_reflns_av_sigmaI/netI    0.2335
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27516
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.721
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.721
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.3157
_reflns_number_gt                1745
_reflns_number_total             5695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5082734_si_005.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4122637--4122638.cif.'
_cod_database_code               4122637