Palladium-Catalyzed Direct Arylation of Polyfluoroarenes for Accessing Tetra- ortho-Substituted Biaryls: Buchwald-type Ligand Having Complementary -PPh<sub>2</sub> Moiety Exhibits Better Efficiency.
Yuen, On Ying; Leung, Man Pan; So, Chau Ming; Sun, Raymond Wai-Yin; Kwong, Fuk Yee; The Journal of organic chemistry 83 (2018) 9008–9017; doi:10.1021/acs.joc.8b01176

data_4035343
_publ_section_title
;
 Palladium-Catalyzed Direct Arylation of Polyfluoroarenes for Accessing
 Tetra- ortho-Substituted Biaryls: Buchwald-type Ligand Having
 Complementary -PPh<sub>2</sub> Moiety Exhibits Better Efficiency.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9008
_journal_page_last               9017
_journal_paper_doi               10.1021/acs.joc.8b01176
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C26 H23 O2 P'
_chemical_formula_weight         398.41
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 103.5777(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.0301(8)
_cell_length_c                   14.2702(6)
_cell_measurement_reflns_used    604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2120.02(16)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
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_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.562
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.500
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_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.7169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0948
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_reflns_number_gt                3434
_reflns_number_total             3818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b01176_si_002.cif
_cod_data_source_block           RLPPh2SPhos
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4035343
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2014/6
_shelx_res_checksum              49801
_shelx_hkl_checksum              20692