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_4101615
_publ_section_title
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 Radical and Heck cyclizations of diastereomeric o-haloanilide
 atropisomers.
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_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 H18 I N O3'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 94.332(3)
_cell_angle_gamma                90.00
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_cell_length_a                   9.7112(15)
_cell_length_b                   11.6237(17)
_cell_length_c                   14.127(2)
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1590.1(4)
_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      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.6760
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.623
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_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0362
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_refine_ls_shift/su_mean         0.006
_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          0.1071
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                3144
_reflns_number_total             3655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108795x_si_004.cif
_cod_data_source_block           dgc922s
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4101615