Cu(II)-Mediated C-H Amidation and Amination of Arenes: Exceptional Compatibility with Heterocycles.
Shang, Ming; Sun, Shang-Zheng; Dai, Hui-Xiong; Yu, Jin-Quan; Journal of the American Chemical Society 136 (2014) 3354–3357; doi:10.1021/ja412880r

data_4121494
_publ_section_title
;
 Cu(II)-Mediated C-H Amidation and Amination of Arenes: Exceptional
 Compatibility with Heterocycles.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3354
_journal_page_last               3357
_journal_paper_doi               10.1021/ja412880r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C23 H20 F N3 O4 S'
_chemical_formula_weight         453.48
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 69.139(2)
_cell_angle_gamma                77.785(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9759(10)
_cell_length_b                   11.1688(13)
_cell_length_c                   12.3629(14)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.544
_cell_measurement_theta_min      4.878
_cell_volume                     1073.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4563
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.112
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_refine_ls_number_reflns         4208
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0637
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_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^)+(0.0839P)^2^+0.0755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3082
_reflns_number_total             4208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412880r_si_002.cif
_cod_data_source_block           cd213582
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4121494