Synthesis of (Z)-1-Thio- and (Z)-2-Thio-1-alkenyl Boronates via Copper-Catalyzed Regiodivergent Hydroboration of Thioacetylenes: An Experimental and Theoretical Study.
Zhu, Gangguo; Kong, Wei; Feng, Hui; Qian, Zhaosheng; The Journal of organic chemistry 79 (2014) 1786–1795; doi:10.1021/jo4028402

data_4028996
_publ_section_title
;
 Synthesis of (Z)-1-Thio- and (Z)-2-Thio-1-alkenyl Boronates via
 Copper-Catalyzed Regiodivergent Hydroboration of Thioacetylenes: An
 Experimental and Theoretical Study.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1786
_journal_page_last               1795
_journal_paper_doi               10.1021/jo4028402
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C16 H23 B O2 S'
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_audit_creation_method           SHELXL-97
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_cell_angle_beta                 117.107(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3504(16)
_cell_length_b                   6.1246(7)
_cell_length_c                   17.8836(17)
_cell_measurement_temperature    296(2)
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_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_reflns_number            13822
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_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                2168
_reflns_number_total             3861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4028402_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4028996