Radical-Induced Metal and Solvent-Free Cross-Coupling Using TBAI-TBHP: Oxidative Amidation of Aldehydes and Alcohols with N-Chloramines via C-H Activation.
Achar, Tapas Kumar; Mal, Prasenjit; The Journal of organic chemistry 80 (2014) 666–; doi:10.1021/jo502464n

data_4030303
_publ_section_title
;
 Radical-Induced Metal and Solvent-Free Cross-Coupling Using TBAI-TBHP:
 Oxidative Amidation of Aldehydes and Alcohols with N-Chloramines via C-H
 Activation.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              666
_journal_paper_doi               10.1021/jo502464n
_journal_volume                  80
_journal_year                    2014
_chemical_formula_sum            'C21 H19 N O'
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.6150
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_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
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_refine_ls_number_reflns         2821
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_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0779
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                1876
_reflns_number_total             2821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502464n_si_002.cif
_cod_data_source_block           pmal_ta_02_407p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030302--4030303.cif.
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4030303