Copper-catalyzed diastereoselective synthesis of β-boryl-α-quaternary carbon carboxylic esters.
Zuo, Ya-Jie; Zhong, Zhuoran; Fan, Yinkun; Li, Xiangyu; Chen, Xiaolu; Chang, Yuwei; Song, Ruihu; Fu, Xinpeng; Zhang, Anling; Zhong, Chong-Min; Organic & biomolecular chemistry 16 (2018) 9237–9242; doi:10.1039/c8ob02469c

data_7156579
_publ_section_title
;
 Copper-catalyzed diastereoselective synthesis of \b-boryl-\a-quaternary
 carbon carboxylic esters.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9237
_journal_page_last               9242
_journal_paper_doi               10.1039/c8ob02469c
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         C14H17BF3KO2
_chemical_formula_sum            'C56 H68 B4 F12 K4 O8'
_chemical_formula_weight         324.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-09-24 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                98.118(10)
_cell_angle_beta                 91.155(10)
_cell_angle_gamma                106.640(10)
_cell_formula_units_Z            2
_cell_length_a                   8.490(3)
_cell_length_b                   14.116(6)
_cell_length_c                   27.185(11)
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.1540
_cell_measurement_theta_min      2.5347
_cell_volume                     3084(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      196.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8  VENTURE PHOTON 100'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile and ethyl ether'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11136
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0796P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                6476
_reflns_number_total             11136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob02469c2.cif
_cod_data_source_block           ZH_ZNZ_3538
_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/RSC/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 

 Adding full bibliography for 7156579.cif.
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_cod_original_cell_volume        3084.(2)
_cod_database_code               7156579
_shelx_res_checksum              38824