Copper-Mediated Amination of Aryl C-H Bonds with the Direct Use of Aqueous Ammonia via a Disproportionation Pathway.
Kim, Hyunwoo; Heo, Joon; Kim, Junho; Baik, Mu-Hyun; Chang, Sukbok; Journal of the American Chemical Society 140 (2018) 14350–14356; doi:10.1021/jacs.8b08826

data_4133199
_publ_section_title
;
 Copper-Mediated Amination of Aryl C-H Bonds with the Direct Use of
 Aqueous Ammonia via a Disproportionation Pathway.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14350
_journal_page_last               14356
_journal_paper_doi               10.1021/jacs.8b08826
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C17 H14 F3 N3 O3'
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_cell_length_c                   17.352(3)
_cell_measurement_reflns_used    108438
_cell_measurement_temperature    100(2)
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_cell_volume                     6280(2)
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_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       41
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_min         1.207
_diffrn_source                   'PLSII 2D bending magnet'
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       rod
_exptl_crystal_F_000             3008
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_exptl_crystal_size_mid          0.035
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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^)+(0.0649P)^2^+2.4658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12817
_reflns_number_total             14743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08826_si_002.cif
_cod_data_source_block           P028_014
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.996
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