Regioselective transformation of 3-phosphoryl benzyne intermediates to diverse phosphorus-substituted arenes
Wang, Jing; Li, Zenghui; You, Gaoqiang; Xu, Liang; Gao, Pin; Rao, Bin; New Journal of Chemistry 46 (2022) 17049–17054; doi:10.1039/D2NJ03638J

data_7061759
_publ_section_title
;
 Regioselective transformation of 3-phosphoryl benzyne intermediates to
 diverse phosphorus-substituted arenes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17049
_journal_page_last               17054
_journal_paper_doi               10.1039/D2NJ03638J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C22 H22 F3 O4 P S Si'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-02 deposited with the CCDC.	2022-08-11 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    0.298
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1032
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_refine_diff_density_max         0.286
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_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4954
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_refine_ls_R_factor_all          0.0530
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.7517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4026
_reflns_number_total             4954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03638j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7061758--7061760.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061759
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
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_shelx_res_checksum              72975