Palladium-Catalyzed Intermolecular Trans-Selective Carbofunctionalization of Internal Alkynes to Highly Functionalized Alkenes
Lv, Weiwei; Liu, Shihan; Chen, Yanhui; Wen, Si; Lan, Yu; Cheng, Guolin; ACS Catalysis  (2020) 10516–; doi:10.1021/acscatal.0c02522

data_4517995
_publ_section_title
;
 Palladium-Catalyzed Intermolecular Trans-Selective Carbofunctionalization
 of Internal Alkynes to Highly Functionalized Alkenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10516
_journal_paper_doi               10.1021/acscatal.0c02522
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 O2'
_chemical_formula_sum            'C30 H28 O2'
_chemical_formula_weight         420.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 110.201(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0772(16)
_cell_length_b                   15.556(2)
_cell_length_c                   14.641(2)
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0820
_cell_measurement_theta_min      4.2850
_cell_volume                     2367.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9525
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0385P)^2^+0.9092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                2967
_reflns_number_total             4643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs0c02522_si_002.cif
_cod_data_source_block           exp_5984
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517995