Copper-Catalyzed Regio- and Diastereoselective Additions of Boron-Stabilized Carbanions to Heteroarenium Salts: Synthesis of Azaheterocycles Containing Contiguous Stereocenters
Nallagonda, Rajender; Karimov, Rashad R.; ACS Catalysis  (2020) 248–254; doi:10.1021/acscatal.0c04474

data_4518327
_publ_section_title
;
 Copper-Catalyzed Regio- and Diastereoselective Additions of
 Boron-Stabilized Carbanions to Heteroarenium Salts: Synthesis of
 Azaheterocycles Containing Contiguous Stereocenters
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              248
_journal_page_last               254
_journal_paper_doi               10.1021/acscatal.0c04474
_journal_year                    2020
_chemical_formula_sum            'C28 H33 B Br N O4'
_chemical_formula_weight         538.28
_chemical_name_common            Rajender052820_1
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                74.6461(9)
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_cell_length_c                   12.2258(5)
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_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
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_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 7.3910
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0377
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_theta_full        70.09
_diffrn_reflns_theta_max         74.93
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_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS DIAMOND'
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.23
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_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     321
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0341P)^2^+1.4764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                5342
_reflns_number_total             5345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c04474_si_003.cif
_cod_data_source_block           Rajender052820_1
_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_original_cell_volume        1322.66(11)
_cod_original_sg_symbol_H-M      P-1
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