An unexpected Bromolactamization of Olefinic Amides Using a Three-Component Co-catalyst System.
Cheng, Yi An; Yu, Wesley Zongrong; Yeung, Ying-Yeung; The Journal of organic chemistry 81 (2016) 545–552; doi:10.1021/acs.joc.5b02390

data_4031771
_publ_section_title
;
 An unexpected Bromolactamization of Olefinic Amides Using a
 Three-Component Co-catalyst System.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              545
_journal_page_last               552
_journal_paper_doi               10.1021/acs.joc.5b02390
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C19 H16 Br2 N2 O3 S'
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_symmetry_space_group_name_Hall  'P 2yb'
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_cell_angle_gamma                90
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_cell_length_a                   8.9120(8)
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_cell_length_c                   18.4113(16)
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_cell_measurement_theta_min      2.81
_cell_volume                     943.88(15)
_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      100(2)
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_diffrn_measurement_device_type  'Bruker D8 Venture'
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_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       BLOCK
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_exptl_crystal_size_mid          0.128
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1767 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.010(4)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0108P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0393
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4083
_reflns_number_total             4339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b02390_si_002.cif
_cod_data_source_block           d625
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4031771--4031772.cif.
;
_cod_database_code               4031771
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           2013-3
_shelx_res_checksum              93364
_shelx_hkl_checksum              6202