Iron-Catalyzed α-C–H functionalization of π-Bonds: Cross-Dehydrogenative Coupling and Mechanistic Insights
Wang, Yidong; Zhu, Jin; Guo, Rui; Lindberg, Haley; Wang, Yiming; Chemical Science  (2020) –; doi:10.1039/D0SC05091A

data_1559367
_publ_section_title
;
 Iron-Catalyzed \a-C--H functionalization of \p-Bonds:
 Cross-Dehydrogenative Coupling and Mechanistic Insights
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC05091A
_journal_year                    2020
_chemical_formula_sum            'C29 H24'
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_audit_update_record
;
2019-04-12 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.969
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_diffrn_reflns_limit_k_min       -29
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_diffrn_source                   'Bruker X8 Prospector Ultra IMuS'
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_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.180
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3093
_reflns_number_total             3689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05091a2.cif
_cod_data_source_block           Yidong1_a
_cod_original_cell_volume        2084.67(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559367
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              32420