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_1506049
_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 Br I N O'
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; 
 ? 
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_computing_cell_refinement       'Bruker SMART'
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_computing_publication_material  'Bruker SHELXTL'
_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_full        27.00
_diffrn_reflns_theta_max         27.00
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                1459
_reflns_number_total             2163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060983qsi20060425_124034.cif
_cod_data_source_block           cd25108
_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               1506049