Iridium-catalyzed regioselective silylation of secondary alkyl C-h bonds for the synthesis of 1,3-diols.
Li, Bijie; Driess, Matthias; Hartwig, John F.; Journal of the American Chemical Society 136 (2014) 6586–6589; doi:10.1021/ja5026479

data_4121729
_publ_section_title
;
 Iridium-catalyzed regioselective silylation of secondary alkyl C-h bonds
 for the synthesis of 1,3-diols.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6586
_journal_page_last               6589
_journal_paper_doi               10.1021/ja5026479
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C18 H23 N O5'
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_chemical_name_common            BJL-1
_chemical_name_systematic
; 
 compound-5v 
;
_space_group.centring_type       C
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_symmetry_space_group_name_Hall  '-C 2yc'
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_diffrn_source                   'microfocus rotating anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_refine_diff_density_max         0.306
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_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     218
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0532P)^2^+3.9875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
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_reflns_number_total             3046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5026479_si_001.cif
_cod_data_source_block           compound-5v
_cod_depositor_comments
;Adding full bibliography for 4121728--4121730.cif.

The following automatic conversions were performed:

'_space_group.centring_type' value 'C-centered' was replaced with the
value 'C' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               4121729
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_shelx_res_checksum              11344
_shelx_hkl_checksum              62751