Radical and Heck cyclizations of diastereomeric o-haloanilide atropisomers.
Guthrie, David B.; Geib, Steven J.; Curran, Dennis P.; Journal of the American Chemical Society 133 (2011) 115–122; doi:10.1021/ja108795x

data_4101614
_publ_section_title
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 Radical and Heck cyclizations of diastereomeric o-haloanilide
 atropisomers.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              115
_journal_page_last               122
_journal_paper_doi               10.1021/ja108795x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C16 H20 I N O'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.0530(10)
_cell_angle_beta                 96.6240(10)
_cell_angle_gamma                101.0690(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3192(3)
_cell_length_b                   9.4812(3)
_cell_length_c                   19.0469(7)
_cell_measurement_reflns_used    7246
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.18
_cell_volume                     1617.72(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0144
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21333
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.6489
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
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_refine_ls_R_factor_all          0.0536
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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^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                8383
_reflns_number_total             11088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108795x_si_003.cif
_cod_data_source_block           dg1012s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101614