Enantioselective Formation of All-Carbon Quaternary Centers via C-H Functionalization of Methanol: Iridium-Catalyzed Diene Hydrohydroxymethylation.
Nguyen, Khoa D.; Herkommer, Daniel; Krische, Michael J.; Journal of the American Chemical Society 138 (2016) 14210–14213; doi:10.1021/jacs.6b09333

data_4125286
_publ_section_title
;
 Enantioselective Formation of All-Carbon Quaternary Centers via C-H
 Functionalization of Methanol: Iridium-Catalyzed Diene
 Hydrohydroxymethylation.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14210
_journal_page_last               14213
_journal_paper_doi               10.1021/jacs.6b09333
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H17 Br O2'
_chemical_formula_sum            'C18 H17 Br O2'
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_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
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_computing_structure_solution
;

Burla M.C., Caliandro, R., Camalli M., Carrozzini, B., Cascarano G.L., De Caro, L., 
Giacovazzo C., Polidori G., Spagna R. Sir2004. (2005) J. Appl. Cryst. 38, 381-388.
;
_diffrn_ambient_temperature      100(2)
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'Nonius Kappa CCD with Bruker Apex II detector'
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;
SADABS. G. M. Sheldrick.
;
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_refine_diff_density_min         -0.634
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_refine_ls_abs_structure_details
;
 Flack x determined using 3736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     3
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_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                10140
_reflns_number_total             14314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b09333_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125286.cif.
;
_cod_database_code               4125286
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.386
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