Catalyst-Directed Guidance of Sulfur-Substituted Enediolates to Stereoselective Carbon-Carbon Bond Formation with Aldehydes.
Uraguchi, Daisuke; Yamada, Kohei; Sato, Makoto; Ooi, Takashi; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12949

data_4127209
_publ_section_title
;
 Catalyst-Directed Guidance of Sulfur-Substituted Enediolates to
 Stereoselective Carbon-Carbon Bond Formation with Aldehydes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12949
_journal_year                    2018
_chemical_absolute_configuration ad
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_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
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_refine_ls_abs_structure_details
;
 Flack x determined using 1024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(15)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0204
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.1750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.778
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                2643
_reflns_number_total             2679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12949_si_005.cif
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4127209
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_shelx_res_checksum              74658
_shelx_hkl_checksum              92491