Synthesis of α-Trifluoromethylthio-α,β-unsaturated Carbonyl Compounds by DABCO-Mediated Electrophilic Trifluoromethylthiolation with <i>N</i>-SCF<sub>3</sub>-dibenzenesulfonimide.
Yoo, Jeyeon; Ha, Heun-Jong; Kim, Bora; Cho, Chang-Woo; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c00448

data_4038407
_publ_section_title
;
 Synthesis of \a-Trifluoromethylthio-\a,\b-unsaturated Carbonyl Compounds
 by DABCO-Mediated Electrophilic Trifluoromethylthiolation with
 <i>N</i>-SCF<sub>3</sub>-dibenzenesulfonimide.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00448
_journal_year                    2020
_chemical_formula_moiety         'C12 H8 F3 N O S'
_chemical_formula_sum            'C12 H8 F3 N O S'
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_cell_length_b                   11.2158(11)
_cell_length_c                   25.146(3)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    223(2)
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_cell_measurement_theta_min      2.96
_cell_volume                     2319.4(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72285
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.103
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0616P)^2^+3.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2165
_reflns_number_total             2893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00448_si_002.cif
_cod_data_source_block           No1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4038407
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              19296
_shelx_hkl_checksum              554