Selective Piperidine Synthesis Exploiting Iodine-Catalyzed Csp3–H Amination under Visible Light
Zhang, Hongwei; Muñiz, Kilian; ACS Catalysis 7 (2017) 4122–; doi:10.1021/acscatal.7b00928

data_4514118
_publ_section_title
;
 Selective Piperidine Synthesis Exploiting Iodine-Catalyzed Csp3--H
 Amination under Visible Light
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              4122
_journal_paper_doi               10.1021/acscatal.7b00928
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C20 H24 Cl N O2 S'
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_space_group_name_Hall           '-P 2ybc'
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_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
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_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      90(2)
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_diffrn_detector_type            'PILATUS 200K'
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
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_diffrn_source                   'Microfocus rotating anode X-ray tube'
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
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_exptl_absorpt_process_details
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.3229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9719
_reflns_number_total             11469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b00928_si_003.cif
_cod_data_source_block           zhw3h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514118--4514119.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4514118
_shelx_estimated_absorpt_t_min   0.937
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_shelx_res_checksum              13822
_shelx_hkl_checksum              11367