Pd-Catalyzed Regio- and Stereoselective Addition of Boronic Acids to Silylacetylenes: A Stereodivergent Assembly of β,β-Disubstituted Alkenylsilanes and Alkenyl Halides.
Kong, Wei; Che, Chao; Wu, Jialin; Ma, Liai; Zhu, Gangguo; The Journal of organic chemistry 79 (2014) 5799–5805; doi:10.1021/jo500925p

data_4029604
_publ_section_title
;
 Pd-Catalyzed Regio- and Stereoselective Addition of Boronic Acids to
 Silylacetylenes: A Stereodivergent Assembly of \b,\b-Disubstituted
 Alkenylsilanes and Alkenyl Halides.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5799
_journal_page_last               5805
_journal_paper_doi               10.1021/jo500925p
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C15 H11 I O2'
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_cell_angle_gamma                90.00
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_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.3
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_refine_diff_density_max         0.696
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(5)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2300
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_refine_ls_R_factor_all          0.0513
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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
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1987
_reflns_number_total             2300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500925p_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029604.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4029604