Pushing radical cyclization from regioselective to regiospecific: cyclization of amidyl radicals controlled by vinylic halogen substitution.
Hu, Tianshun; Shen, Meihua; Chen, Qian; Li, Chaozhong; Organic letters 8 (2006) 2647–2650; doi:10.1021/ol060983q

data_1506050
_publ_section_title
;
 Pushing radical cyclization from regioselective to regiospecific:
 cyclization of amidyl radicals controlled by vinylic halogen
 substitution.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2647
_journal_page_last               2650
_journal_paper_doi               10.1021/ol060983q
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C7 H11 I2 N O'
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_computing_cell_refinement       'Bruker SMART'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    6.082
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                1815
_reflns_number_total             2233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060983qsi20060425_124053.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1506050