Organocatalytic Asymmetric Mannich/Aza-Michael Cascade Reaction of δ-Formyl-α,β-unsaturated Ketones with Cyclic N-Sulfimines: Enantioselective Synthesis of Benzosulfamidate-Fused Pyrrolidines.
Kim, Hanna; Kim, Yerin; Kim, Sung-Gon; The Journal of organic chemistry  (2017) –; doi:10.1021/acs.joc.7b01533

data_4032677
_publ_section_title
;
 Organocatalytic Asymmetric Mannich/Aza-Michael Cascade Reaction of
 \d-Formyl-\a,\b-unsaturated Ketones with Cyclic N-Sulfimines:
 Enantioselective Synthesis of Benzosulfamidate-Fused Pyrrolidines.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.7b01533
_journal_year                    2017
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_cell_length_b                   11.4848(5)
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_cell_measurement_reflns_used    9944
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_diffrn_measurement_device_type  'PHOTON 100 CMOS'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       Block
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_exptl_crystal_size_mid          0.180
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1749 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.004(2)
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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^)+(0.0210P)^2^+1.0058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4161
_reflns_number_total             5402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01533_si_002.cif
_cod_data_source_block           SGK0701
_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               4032677
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.792
_shelx_res_checksum              96752
_shelx_hkl_checksum              4893