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_4127210
_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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_chemical_formula_sum            'C42 H50 Cl F4 N4 O P'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_formula_units_Z            4
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_cell_length_b                   14.6076(15)
_cell_length_c                   23.389(3)
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_cell_measurement_temperature    123(2)
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_cell_volume                     4004.1(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
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_computing_publication_material  YADOKARI-XG
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_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1624
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_refine_diff_density_min         -0.215
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_refine_ls_abs_structure_details
;
 Flack x determined using 3023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0347P)^2^+1.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                7109
_reflns_number_total             7425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12949_si_004.cif
_cod_data_source_block           1gHCl
_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               4127210
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              74049
_shelx_hkl_checksum              67862